(2S)-5-(5-methyl-2-nitrophenyl)sulfanyloxy-2-(phenylmethoxycarbonylamino)pentanoic acid

C20H22N2O7S — CID 18656158

IUPAC(2S)-5-(5-methyl-2-nitrophenyl)sulfanyloxy-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCc1ccc([N+](=O)[O-])c(SOCCC[C@H](NC(=O)OCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C20H22N2O7S/c1-14-9-10-17(22(26)27)18(12-14)30-29-11-5-8-16(19(23)24)21-20(25)28-13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,21,25)(H,23,24)/t16-/m0/s1
InChIKeyZKSSODILOUBFRA-INIZCTEOSA-N
MW434.47 g/mol
LogP4.09
Rot. Bonds11

About (2S)-5-(5-methyl-2-nitrophenyl)sulfanyloxy-2-(phenylmethoxycarbonylamino)pentanoic acid

(2S)-5-(5-methyl-2-nitrophenyl)sulfanyloxy-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 18656158) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is (2S)-5-(5-methyl-2-nitrophenyl)sulfanyloxy-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(5-methyl-2-nitrophenyl)sulfanyloxy-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID18656158
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Name(2S)-5-(5-methyl-2-nitrophenyl)sulfanyloxy-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCc1ccc([N+](=O)[O-])c(SOCCC[C@H](NC(=O)OCc2ccccc2)C(=O)O)c1
InChIInChI=1S/C20H22N2O7S/c1-14-9-10-17(22(26)27)18(12-14)30-29-11-5-8-16(19(23)24)21-20(25)28-13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,21,25)(H,23,24)/t16-/m0/s1
InChIKeyZKSSODILOUBFRA-INIZCTEOSA-N
XLogP4.09
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.09
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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
(Z)-[2-carboxy-2-(phenylmethoxycarbonylamino)ethyl]-hydroxyimino-oxidoazanium
CID 137273007
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
methyl (2R)-3-(3,4-dinitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135866
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 113358085
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 103690229
methyl (2R)-3-(3-hydroxy-4-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 25135996
benzyl N-[3,4-dihydroxy-4-(5-methyl-2-nitrophenyl)butyl]carbamate
CID 171889568
6-amino-2-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 23105134
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(5-methyl-2-nitrophenyl)sulfanyloxy-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S)-5-(5-methyl-2-nitrophenyl)sulfanyloxy-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 18656158) is (2S)-5-(5-methyl-2-nitrophenyl)sulfanyloxy-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-(5-methyl-2-nitrophenyl)sulfanyloxy-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S)-5-(5-methyl-2-nitrophenyl)sulfanyloxy-2-(phenylmethoxycarbonylamino)pentanoic acid is Cc1ccc([N+](=O)[O-])c(SOCCC[C@H](NC(=O)OCc2ccccc2)C(=O)O)c1.
What is the InChIKey of (2S)-5-(5-methyl-2-nitrophenyl)sulfanyloxy-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is ZKSSODILOUBFRA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-14-9-10-17(22(26)27)18(12-14)30-29-11-5-8-16(19(23)24)21-20(25)28-13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,21,25)(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-5-(5-methyl-2-nitrophenyl)sulfanyloxy-2-(phenylmethoxycarbonylamino)pentanoic acid?
(2S)-5-(5-methyl-2-nitrophenyl)sulfanyloxy-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 434.47 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(5-methyl-2-nitrophenyl)sulfanyloxy-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 18656158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).