(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

C31H37N3O6S — CID 3013755

IUPAC(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C31H37N3O6S/c1-21(2)19-34(41(38,39)23-16-14-22(32)15-17-23)29(30(35)36)13-7-8-18-33-31(37)40-20-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28/h3-6,9-12,14-17,21,28-29H,7-8,13,18-20,32H2,1-2H3,(H,33,37)(H,35,36)/t29-/m0/s1
InChIKeyWPMLSGGBESQETR-LJAQVGFWSA-N
MW579.72 g/mol
LogP5.08
Rot. Bonds13

About (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (PubChem CID 3013755) has the molecular formula C31H37N3O6S and a molecular weight of 579.72 g/mol. Its IUPAC name is (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
PubChem CID3013755
Molecular FormulaC31H37N3O6S
Molecular Weight579.72 g/mol
Exact Mass579.24
IUPAC Name(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C31H37N3O6S/c1-21(2)19-34(41(38,39)23-16-14-22(32)15-17-23)29(30(35)36)13-7-8-18-33-31(37)40-20-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28/h3-6,9-12,14-17,21,28-29H,7-8,13,18-20,32H2,1-2H3,(H,33,37)(H,35,36)/t29-/m0/s1
InChIKeyWPMLSGGBESQETR-LJAQVGFWSA-N
XLogP5.08
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.72
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (CID 3013755) is (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The InChIKey is WPMLSGGBESQETR-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H37N3O6S/c1-21(2)19-34(41(38,39)23-16-14-22(32)15-17-23)29(30(35)36)13-7-8-18-33-31(37)40-20-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28/h3-6,9-12,14-17,21,28-29H,7-8,13,18-20,32H2,1-2H3,(H,33,37)(H,35,36)/t29-/m0/s1.
What are the key properties of (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid has a molecular weight of 579.72 g/mol, XLogP of 5.08, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 3013755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).