potassium;(2R)-2-amino-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonate

C43H49KN4O14S2 — CID 160849428

IUPACpotassium;(2R)-2-amino-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonate
SMILESN[C@@H](CS(=O)(=O)O)C(=O)CCCNC(=O)OCc1ccccc1.O=C(NCCCC(=O)[C@H](CS(=O)(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21)OCc1ccccc1.[K+]
InChIInChI=1S/C29H30N2O8S.C14H20N2O6S.K/c32-27(15-8-16-30-28(33)38-17-20-9-2-1-3-10-20)26(19-40(35,36)37)31-29(34)39-18-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25;15-12(10-23(19,20)21)13(17)7-4-8-16-14(18)22-9-11-5-2-1-3-6-11;/h1-7,9-14,25-26H,8,15-19H2,(H,30,33)(H,31,34)(H,35,36,37);1-3,5-6,12H,4,7-10,15H2,(H,16,18)(H,19,20,21);/q;;+1/p-1/t26-;12-;/m00./s1
InChIKeySJBHSFNMWFJAEL-BHCDTSGKSA-M
MW949.11 g/mol
LogP1.20
Rot. Bonds21

About potassium;(2R)-2-amino-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonate

potassium;(2R)-2-amino-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonate (PubChem CID 160849428) has the molecular formula C43H49KN4O14S2 and a molecular weight of 949.11 g/mol. Its IUPAC name is potassium;(2R)-2-amino-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonate.

Molecular Properties

Compound Namepotassium;(2R)-2-amino-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonate
PubChem CID160849428
Molecular FormulaC43H49KN4O14S2
Molecular Weight949.11 g/mol
Exact Mass948.23
IUPAC Namepotassium;(2R)-2-amino-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonate
SMILESN[C@@H](CS(=O)(=O)O)C(=O)CCCNC(=O)OCc1ccccc1.O=C(NCCCC(=O)[C@H](CS(=O)(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21)OCc1ccccc1.[K+]
InChIInChI=1S/C29H30N2O8S.C14H20N2O6S.K/c32-27(15-8-16-30-28(33)38-17-20-9-2-1-3-10-20)26(19-40(35,36)37)31-29(34)39-18-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25;15-12(10-23(19,20)21)13(17)7-4-8-16-14(18)22-9-11-5-2-1-3-6-11;/h1-7,9-14,25-26H,8,15-19H2,(H,30,33)(H,31,34)(H,35,36,37);1-3,5-6,12H,4,7-10,15H2,(H,16,18)(H,19,20,21);/q;;+1/p-1/t26-;12-;/m00./s1
InChIKeySJBHSFNMWFJAEL-BHCDTSGKSA-M
XLogP1.20
TPSA286.72 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.11
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze potassium;(2R)-2-amino-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[2-(phenylmethoxycarbonylamino)ethylamino]propane-1-sulfonic acid
CID 122581392
benzyl N-[(3S)-1-ethoxy-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate
CID 57268577
[6-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamic acid
CID 154451109
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-7-phenylheptanoic acid
CID 70010023
2-[[2-[[2-[[2-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 166508224
[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 54560651
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(phenylmethoxycarbonylamino)butanoic acid
CID 3337413
9H-fluoren-9-ylmethyl N-[(5S)-6-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 102315830
benzyl (2S)-6-(3-diphenylphosphanylpropanoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 162412490
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid
CID 121480446
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxobutane-1-sulfonic acid
CID 121480433
3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312

Frequently Asked Questions

What is the IUPAC name of potassium;(2R)-2-amino-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonate?
The IUPAC name of potassium;(2R)-2-amino-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonate (CID 160849428) is potassium;(2R)-2-amino-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonate.
What is the SMILES notation for potassium;(2R)-2-amino-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonate?
The canonical SMILES for potassium;(2R)-2-amino-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonate is N[C@@H](CS(=O)(=O)O)C(=O)CCCNC(=O)OCc1ccccc1.O=C(NCCCC(=O)[C@H](CS(=O)(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21)OCc1ccccc1.[K+].
What is the InChIKey of potassium;(2R)-2-amino-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonate?
The InChIKey is SJBHSFNMWFJAEL-BHCDTSGKSA-M. The full InChI is InChI=1S/C29H30N2O8S.C14H20N2O6S.K/c32-27(15-8-16-30-28(33)38-17-20-9-2-1-3-10-20)26(19-40(35,36)37)31-29(34)39-18-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25;15-12(10-23(19,20)21)13(17)7-4-8-16-14(18)22-9-11-5-2-1-3-6-11;/h1-7,9-14,25-26H,8,15-19H2,(H,30,33)(H,31,34)(H,35,36,37);1-3,5-6,12H,4,7-10,15H2,(H,16,18)(H,19,20,21);/q;;+1/p-1/t26-;12-;/m00./s1.
What are the key properties of potassium;(2R)-2-amino-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonate?
potassium;(2R)-2-amino-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonate has a molecular weight of 949.11 g/mol, XLogP of 1.20, 21 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;(2R)-2-amino-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonate is sourced from PubChem (CID 160849428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).