(2S)-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-6-(9H-xanthene-9-carbonylamino)hexanoic acid

C30H33N3O8S — CID 86604347

IUPAC(2S)-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-6-(9H-xanthene-9-carbonylamino)hexanoic acid
SMILESCC(C)CN([C@@H](CCCCNC(=O)C1c2ccccc2Oc2ccccc21)C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H33N3O8S/c1-20(2)19-32(42(39,40)22-16-14-21(15-17-22)33(37)38)25(30(35)36)11-7-8-18-31-29(34)28-23-9-3-5-12-26(23)41-27-13-6-4-10-24(27)28/h3-6,9-10,12-17,20,25,28H,7-8,11,18-19H2,1-2H3,(H,31,34)(H,35,36)/t25-/m0/s1
InChIKeyPRHYBBRLBNLONX-VWLOTQADSA-N
MW595.67 g/mol
LogP4.92
Rot. Bonds13

About (2S)-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-6-(9H-xanthene-9-carbonylamino)hexanoic acid

(2S)-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-6-(9H-xanthene-9-carbonylamino)hexanoic acid (PubChem CID 86604347) has the molecular formula C30H33N3O8S and a molecular weight of 595.67 g/mol. Its IUPAC name is (2S)-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-6-(9H-xanthene-9-carbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-6-(9H-xanthene-9-carbonylamino)hexanoic acid
PubChem CID86604347
Molecular FormulaC30H33N3O8S
Molecular Weight595.67 g/mol
Exact Mass595.20
IUPAC Name(2S)-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-6-(9H-xanthene-9-carbonylamino)hexanoic acid
SMILESCC(C)CN([C@@H](CCCCNC(=O)C1c2ccccc2Oc2ccccc21)C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H33N3O8S/c1-20(2)19-32(42(39,40)22-16-14-21(15-17-22)33(37)38)25(30(35)36)11-7-8-18-31-29(34)28-23-9-3-5-12-26(23)41-27-13-6-4-10-24(27)28/h3-6,9-10,12-17,20,25,28H,7-8,11,18-19H2,1-2H3,(H,31,34)(H,35,36)/t25-/m0/s1
InChIKeyPRHYBBRLBNLONX-VWLOTQADSA-N
XLogP4.92
TPSA156.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.67
LogP ≤ 54.92
H-Bond Donors ≤ 52
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'}

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Related Compounds

cesium (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(9H-xanthene-9-carbonylamino)hexanoate
CID 23664282
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
CID 3013752
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-oxo-3-phenylpropanoyl)amino]hexanoic acid
CID 513412
N-[(5S)-6-hydroxy-5-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]hexyl]-2-phenylsulfanylacetamide
CID 142084710
(2S)-6-[[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
CID 508588
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]acetyl]amino]hexanoic acid
CID 508578
(2S)-2-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-[(2-phenylsulfanylacetyl)amino]hexanoic acid
CID 58624308
(2S)-6-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-phenylpropanoyl]amino]-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
CID 508575
sodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate
CID 23680333
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
4-nitro-2-[(9H-xanthene-9-carbonylamino)methyl]phenolate
CID 8699879

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-6-(9H-xanthene-9-carbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-6-(9H-xanthene-9-carbonylamino)hexanoic acid (CID 86604347) is (2S)-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-6-(9H-xanthene-9-carbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-6-(9H-xanthene-9-carbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-6-(9H-xanthene-9-carbonylamino)hexanoic acid is CC(C)CN([C@@H](CCCCNC(=O)C1c2ccccc2Oc2ccccc21)C(=O)O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-6-(9H-xanthene-9-carbonylamino)hexanoic acid?
The InChIKey is PRHYBBRLBNLONX-VWLOTQADSA-N. The full InChI is InChI=1S/C30H33N3O8S/c1-20(2)19-32(42(39,40)22-16-14-21(15-17-22)33(37)38)25(30(35)36)11-7-8-18-31-29(34)28-23-9-3-5-12-26(23)41-27-13-6-4-10-24(27)28/h3-6,9-10,12-17,20,25,28H,7-8,11,18-19H2,1-2H3,(H,31,34)(H,35,36)/t25-/m0/s1.
What are the key properties of (2S)-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-6-(9H-xanthene-9-carbonylamino)hexanoic acid?
(2S)-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-6-(9H-xanthene-9-carbonylamino)hexanoic acid has a molecular weight of 595.67 g/mol, XLogP of 4.92, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-6-(9H-xanthene-9-carbonylamino)hexanoic acid is sourced from PubChem (CID 86604347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).