(2R)-3-(4-carbamoyl-2-nitrophenyl)sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C25H21N3O7S — CID 10767911

IUPAC(2R)-3-(4-carbamoyl-2-nitrophenyl)sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESNC(=O)c1ccc(SC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C25H21N3O7S/c26-23(29)14-9-10-22(21(11-14)28(33)34)36-13-20(24(30)31)27-25(32)35-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19-20H,12-13H2,(H2,26,29)(H,27,32)(H,30,31)/t20-/m0/s1
InChIKeySZSGNJYJLMXKLW-FQEVSTJZSA-N
MW507.52 g/mol
LogP3.78
Rot. Bonds9

About (2R)-3-(4-carbamoyl-2-nitrophenyl)sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2R)-3-(4-carbamoyl-2-nitrophenyl)sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 10767911) has the molecular formula C25H21N3O7S and a molecular weight of 507.52 g/mol. Its IUPAC name is (2R)-3-(4-carbamoyl-2-nitrophenyl)sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-carbamoyl-2-nitrophenyl)sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID10767911
Molecular FormulaC25H21N3O7S
Molecular Weight507.52 g/mol
Exact Mass507.11
IUPAC Name(2R)-3-(4-carbamoyl-2-nitrophenyl)sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESNC(=O)c1ccc(SC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C25H21N3O7S/c26-23(29)14-9-10-22(21(11-14)28(33)34)36-13-20(24(30)31)27-25(32)35-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19-20H,12-13H2,(H2,26,29)(H,27,32)(H,30,31)/t20-/m0/s1
InChIKeySZSGNJYJLMXKLW-FQEVSTJZSA-N
XLogP3.78
TPSA161.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[2-(benzylamino)-4-carbamoylphenyl]sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 10555002
3-(4,5-dihydroxy-2-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170881779
sodium 2-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]sulfanyl-5-methylbenzoate
CID 58814726
3-(2,6-dichloro-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170881834
3-(5-bromo-2-hydroxy-3-nitrophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882241
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-5-methyl-3-nitrophenyl)propanoic acid
CID 170882378
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitroimidazol-1-yl)propanoic acid
CID 146013808
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydrazinylpropanoic acid
CID 175987234
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3,6-dimethyl-5-nitrophenyl)propanoic acid
CID 170882825
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid
CID 155270887

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-carbamoyl-2-nitrophenyl)sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2R)-3-(4-carbamoyl-2-nitrophenyl)sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 10767911) is (2R)-3-(4-carbamoyl-2-nitrophenyl)sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(4-carbamoyl-2-nitrophenyl)sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-(4-carbamoyl-2-nitrophenyl)sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is NC(=O)c1ccc(SC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of (2R)-3-(4-carbamoyl-2-nitrophenyl)sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is SZSGNJYJLMXKLW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21N3O7S/c26-23(29)14-9-10-22(21(11-14)28(33)34)36-13-20(24(30)31)27-25(32)35-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19-20H,12-13H2,(H2,26,29)(H,27,32)(H,30,31)/t20-/m0/s1.
What are the key properties of (2R)-3-(4-carbamoyl-2-nitrophenyl)sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2R)-3-(4-carbamoyl-2-nitrophenyl)sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 507.52 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-carbamoyl-2-nitrophenyl)sulfanyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 10767911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).