4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid

C19H19FN2O6S — CID 113358085

IUPAC4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(NC(CCSCc1cc(F)cc([N+](=O)[O-])c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H19FN2O6S/c20-15-8-14(9-16(10-15)22(26)27)12-29-7-6-17(18(23)24)21-19(25)28-11-13-4-2-1-3-5-13/h1-5,8-10,17H,6-7,11-12H2,(H,21,25)(H,23,24)
InChIKeyKFCOMZLHWHCIBH-UHFFFAOYSA-N
MW422.43 g/mol
LogP3.74
Rot. Bonds10

About 4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid

4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 113358085) has the molecular formula C19H19FN2O6S and a molecular weight of 422.43 g/mol. Its IUPAC name is 4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID113358085
Molecular FormulaC19H19FN2O6S
Molecular Weight422.43 g/mol
Exact Mass422.09
IUPAC Name4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESO=C(NC(CCSCc1cc(F)cc([N+](=O)[O-])c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C19H19FN2O6S/c20-15-8-14(9-16(10-15)22(26)27)12-29-7-6-17(18(23)24)21-19(25)28-11-13-4-2-1-3-5-13/h1-5,8-10,17H,6-7,11-12H2,(H,21,25)(H,23,24)
InChIKeyKFCOMZLHWHCIBH-UHFFFAOYSA-N
XLogP3.74
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-(3-fluoro-5-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103954495
(2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid
CID 102509784
benzyl N-(3-fluoro-5-nitrophenyl)carbamate
CID 125116358
4-[(5-methyl-3-pyridinyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 102881356
3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid
CID 70378280
4-(3-methoxy-3-methylbutyl)sulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103033885
6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 23105134
(Z)-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]-hydroxyimino-oxidoazanium
CID 137273007
methyl 3-(2-methyl-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118276665
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of 4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid (CID 113358085) is 4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for 4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid is O=C(NC(CCSCc1cc(F)cc([N+](=O)[O-])c1)C(=O)O)OCc1ccccc1.
What is the InChIKey of 4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is KFCOMZLHWHCIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O6S/c20-15-8-14(9-16(10-15)22(26)27)12-29-7-6-17(18(23)24)21-19(25)28-11-13-4-2-1-3-5-13/h1-5,8-10,17H,6-7,11-12H2,(H,21,25)(H,23,24).
What are the key properties of 4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid?
4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 422.43 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 113358085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).