[(1S)-5-amino-1-carboxypentyl]-(cyclopropylmethyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(4-methylphenyl)sulfonylazanium

C32H37N2O6S+ — CID 23385673

IUPAC[(1S)-5-amino-1-carboxypentyl]-(cyclopropylmethyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(4-methylphenyl)sulfonylazanium
SMILESCc1ccc(S(=O)(=O)[N+](CC2CC2)(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](CCCCN)C(=O)O)cc1
InChIInChI=1S/C32H36N2O6S/c1-22-13-17-24(18-14-22)41(38,39)34(20-23-15-16-23,30(31(35)36)12-6-7-19-33)32(37)40-21-29-27-10-4-2-8-25(27)26-9-3-5-11-28(26)29/h2-5,8-11,13-14,17-18,23,29-30H,6-7,12,15-16,19-21,33H2,1H3/p+1/t30-,34?/m1/s1
InChIKeyPKVOJQCFJSBADI-AMLLJQFGSA-O
MW577.72 g/mol
LogP5.44
Rot. Bonds12

About [(1S)-5-amino-1-carboxypentyl]-(cyclopropylmethyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(4-methylphenyl)sulfonylazanium

[(1S)-5-amino-1-carboxypentyl]-(cyclopropylmethyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(4-methylphenyl)sulfonylazanium (PubChem CID 23385673) has the molecular formula C32H37N2O6S+ and a molecular weight of 577.72 g/mol. Its IUPAC name is [(1S)-5-amino-1-carboxypentyl]-(cyclopropylmethyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(4-methylphenyl)sulfonylazanium.

Molecular Properties

Compound Name[(1S)-5-amino-1-carboxypentyl]-(cyclopropylmethyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(4-methylphenyl)sulfonylazanium
PubChem CID23385673
Molecular FormulaC32H37N2O6S+
Molecular Weight577.72 g/mol
Exact Mass577.24
IUPAC Name[(1S)-5-amino-1-carboxypentyl]-(cyclopropylmethyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(4-methylphenyl)sulfonylazanium
SMILESCc1ccc(S(=O)(=O)[N+](CC2CC2)(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](CCCCN)C(=O)O)cc1
InChIInChI=1S/C32H36N2O6S/c1-22-13-17-24(18-14-22)41(38,39)34(20-23-15-16-23,30(31(35)36)12-6-7-19-33)32(37)40-21-29-27-10-4-2-8-25(27)26-9-3-5-11-28(26)29/h2-5,8-11,13-14,17-18,23,29-30H,6-7,12,15-16,19-21,33H2,1H3/p+1/t30-,34?/m1/s1
InChIKeyPKVOJQCFJSBADI-AMLLJQFGSA-O
XLogP5.44
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.72
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(1S)-5-amino-1-carboxypentyl]-(cyclopropylmethyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(4-methylphenyl)sulfonylazanium with MolForge

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Related Compounds

[(1S)-5-amino-1-carboxypentyl]-(benzenesulfonyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(2-methylpropyl)azanium
CID 23385739
6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;4-methylbenzenesulfonic acid
CID 138114577
10-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)decanoic acid
CID 141018797
(2S)-12-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)dodecanoic acid
CID 97114140
2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 23385770
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
[1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate
CID 45146846
(2S)-6-amino-2-[deuterio(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoic acid
CID 175950732
methyl (2S)-6-amino-2-[(4-bromophenyl)sulfonyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate
CID 23385665
9H-fluoren-9-ylmethyl N-[(2R)-6-amino-1-oxohexan-2-yl]carbamate
CID 124582995
2-(9H-fluoren-9-ylmethoxycarbonyl)heptanoic acid
CID 163288654
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156821846

Frequently Asked Questions

What is the IUPAC name of [(1S)-5-amino-1-carboxypentyl]-(cyclopropylmethyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(4-methylphenyl)sulfonylazanium?
The IUPAC name of [(1S)-5-amino-1-carboxypentyl]-(cyclopropylmethyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(4-methylphenyl)sulfonylazanium (CID 23385673) is [(1S)-5-amino-1-carboxypentyl]-(cyclopropylmethyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(4-methylphenyl)sulfonylazanium.
What is the SMILES notation for [(1S)-5-amino-1-carboxypentyl]-(cyclopropylmethyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(4-methylphenyl)sulfonylazanium?
The canonical SMILES for [(1S)-5-amino-1-carboxypentyl]-(cyclopropylmethyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(4-methylphenyl)sulfonylazanium is Cc1ccc(S(=O)(=O)[N+](CC2CC2)(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](CCCCN)C(=O)O)cc1.
What is the InChIKey of [(1S)-5-amino-1-carboxypentyl]-(cyclopropylmethyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(4-methylphenyl)sulfonylazanium?
The InChIKey is PKVOJQCFJSBADI-AMLLJQFGSA-O. The full InChI is InChI=1S/C32H36N2O6S/c1-22-13-17-24(18-14-22)41(38,39)34(20-23-15-16-23,30(31(35)36)12-6-7-19-33)32(37)40-21-29-27-10-4-2-8-25(27)26-9-3-5-11-28(26)29/h2-5,8-11,13-14,17-18,23,29-30H,6-7,12,15-16,19-21,33H2,1H3/p+1/t30-,34?/m1/s1.
What are the key properties of [(1S)-5-amino-1-carboxypentyl]-(cyclopropylmethyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(4-methylphenyl)sulfonylazanium?
[(1S)-5-amino-1-carboxypentyl]-(cyclopropylmethyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(4-methylphenyl)sulfonylazanium has a molecular weight of 577.72 g/mol, XLogP of 5.44, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-amino-1-carboxypentyl]-(cyclopropylmethyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(4-methylphenyl)sulfonylazanium is sourced from PubChem (CID 23385673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).