(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-nitrophenyl)sulfonylamino]hexanoic acid

C27H27N3O8S — CID 86604341

IUPAC(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-nitrophenyl)sulfonylamino]hexanoic acid
SMILESO=C(NCCCC[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H27N3O8S/c31-26(32)23(29-39(36,37)25-15-6-5-14-24(25)30(34)35)13-7-8-16-28-27(33)38-17-22-20-11-3-1-9-18(20)19-10-2-4-12-21(19)22/h1-6,9-12,14-15,22-23,29H,7-8,13,16-17H2,(H,28,33)(H,31,32)/t23-/m0/s1
InChIKeyJKCRDYXPJFKBCY-QHCPKHFHSA-N
MW553.59 g/mol
LogP4.04
Rot. Bonds12

About (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-nitrophenyl)sulfonylamino]hexanoic acid

(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-nitrophenyl)sulfonylamino]hexanoic acid (PubChem CID 86604341) has the molecular formula C27H27N3O8S and a molecular weight of 553.59 g/mol. Its IUPAC name is (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-nitrophenyl)sulfonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-nitrophenyl)sulfonylamino]hexanoic acid
PubChem CID86604341
Molecular FormulaC27H27N3O8S
Molecular Weight553.59 g/mol
Exact Mass553.15
IUPAC Name(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-nitrophenyl)sulfonylamino]hexanoic acid
SMILESO=C(NCCCC[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H27N3O8S/c31-26(32)23(29-39(36,37)25-15-6-5-14-24(25)30(34)35)13-7-8-16-28-27(33)38-17-22-20-11-3-1-9-18(20)19-10-2-4-12-21(19)22/h1-6,9-12,14-15,22-23,29H,7-8,13,16-17H2,(H,28,33)(H,31,32)/t23-/m0/s1
InChIKeyJKCRDYXPJFKBCY-QHCPKHFHSA-N
XLogP4.04
TPSA164.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-nitrophenyl)sulfonylamino]hexanoic acid 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

(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
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
6-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 155885838
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid
CID 156889446
[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 54560651
6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
(2S)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 2756127
(2S)-2-amino-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 7019764
ethyl (2S)-10-(methylamino)-2-[(2-nitrophenyl)sulfonylamino]decanoate
CID 59493498
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(N'-nitrocarbamimidoyl)amino]pentanoic acid
CID 170920576

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-nitrophenyl)sulfonylamino]hexanoic acid?
The IUPAC name of (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-nitrophenyl)sulfonylamino]hexanoic acid (CID 86604341) is (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-nitrophenyl)sulfonylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-nitrophenyl)sulfonylamino]hexanoic acid?
The canonical SMILES for (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-nitrophenyl)sulfonylamino]hexanoic acid is O=C(NCCCC[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-nitrophenyl)sulfonylamino]hexanoic acid?
The InChIKey is JKCRDYXPJFKBCY-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27N3O8S/c31-26(32)23(29-39(36,37)25-15-6-5-14-24(25)30(34)35)13-7-8-16-28-27(33)38-17-22-20-11-3-1-9-18(20)19-10-2-4-12-21(19)22/h1-6,9-12,14-15,22-23,29H,7-8,13,16-17H2,(H,28,33)(H,31,32)/t23-/m0/s1.
What are the key properties of (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-nitrophenyl)sulfonylamino]hexanoic acid?
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-nitrophenyl)sulfonylamino]hexanoic acid has a molecular weight of 553.59 g/mol, XLogP of 4.04, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(2-nitrophenyl)sulfonylamino]hexanoic acid is sourced from PubChem (CID 86604341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).