sodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate

C32H37N2NaO6S — CID 23680333

IUPACsodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C32H38N2O6S.Na/c1-22(2)20-34(41(38,39)24-17-15-23(3)16-18-24)30(31(35)36)14-8-9-19-33-32(37)40-21-29-27-12-6-4-10-25(27)26-11-5-7-13-28(26)29;/h4-7,10-13,15-18,22,29-30H,8-9,14,19-21H2,1-3H3,(H,33,37)(H,35,36);/q;+1/p-1/t30-;/m0./s1
InChIKeyGCYDQFQZUGHURZ-CZCBIWLKSA-M
MW600.71 g/mol
LogP1.47
Rot. Bonds13

About sodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate

sodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate (PubChem CID 23680333) has the molecular formula C32H37N2NaO6S and a molecular weight of 600.71 g/mol. Its IUPAC name is sodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate.

Molecular Properties

Compound Namesodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate
PubChem CID23680333
Molecular FormulaC32H37N2NaO6S
Molecular Weight600.71 g/mol
Exact Mass600.23
IUPAC Namesodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C32H38N2O6S.Na/c1-22(2)20-34(41(38,39)24-17-15-23(3)16-18-24)30(31(35)36)14-8-9-19-33-32(37)40-21-29-27-12-6-4-10-25(27)26-11-5-7-13-28(26)29;/h4-7,10-13,15-18,22,29-30H,8-9,14,19-21H2,1-3H3,(H,33,37)(H,35,36);/q;+1/p-1/t30-;/m0./s1
InChIKeyGCYDQFQZUGHURZ-CZCBIWLKSA-M
XLogP1.47
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.71
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate with MolForge

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Related Compounds

(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
CID 3013752
2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 23385770
potassium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate
CID 23676901
cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenoxyacetyl)amino]hexanoate
CID 23664201
(2S)-2-[benzoyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 3013749
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid
CID 513412
sodium (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[3-(2-methoxyphenyl)propanoylamino]hexanoate
CID 23667960
methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 71250242
(2S)-2-azaniumyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 7019763
[1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate
CID 45146846
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid
CID 508578

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate?
The IUPAC name of sodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate (CID 23680333) is sodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate.
What is the SMILES notation for sodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate?
The canonical SMILES for sodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate?
The InChIKey is GCYDQFQZUGHURZ-CZCBIWLKSA-M. The full InChI is InChI=1S/C32H38N2O6S.Na/c1-22(2)20-34(41(38,39)24-17-15-23(3)16-18-24)30(31(35)36)14-8-9-19-33-32(37)40-21-29-27-12-6-4-10-25(27)26-11-5-7-13-28(26)29;/h4-7,10-13,15-18,22,29-30H,8-9,14,19-21H2,1-3H3,(H,33,37)(H,35,36);/q;+1/p-1/t30-;/m0./s1.
What are the key properties of sodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate?
sodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate has a molecular weight of 600.71 g/mol, XLogP of 1.47, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate is sourced from PubChem (CID 23680333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).