(2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid

C12H14N2O5S — CID 88718292

IUPAC(2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid
SMILESC[C@H](CNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)S
InChIInChI=1S/C12H14N2O5S/c1-8(11(15)20)6-13-12(16)19-7-9-2-4-10(5-3-9)14(17)18/h2-5,8H,6-7H2,1H3,(H,13,16)(H,15,20)/t8-/m1/s1
InChIKeyQOVBABNEHSOWKQ-MRVPVSSYSA-N
MW298.32 g/mol
LogP1.91
Rot. Bonds6

About (2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid

(2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid (PubChem CID 88718292) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is (2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid.

Molecular Properties

Compound Name(2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid
PubChem CID88718292
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name(2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid
SMILESC[C@H](CNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)S
InChIInChI=1S/C12H14N2O5S/c1-8(11(15)20)6-13-12(16)19-7-9-2-4-10(5-3-9)14(17)18/h2-5,8H,6-7H2,1H3,(H,13,16)(H,15,20)/t8-/m1/s1
InChIKeyQOVBABNEHSOWKQ-MRVPVSSYSA-N
XLogP1.91
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
methyl 5-acetylsulfanyl-2-methyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoate
CID 90180510
carbonotrithioic acid;(4-nitrophenyl)methyl hydrogen carbonate
CID 174801367
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(2S)-2-hydroxy-5-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 139627176
(4-nitrophenyl)methyl N-[(3,4-dimethoxyphenyl)methyl]carbamate
CID 4064527
(Z)-5-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylamino]-5-oxopent-3-enethioic S-acid
CID 88735376

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid?
The IUPAC name of (2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid (CID 88718292) is (2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid.
What is the SMILES notation for (2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid?
The canonical SMILES for (2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid is C[C@H](CNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)S.
What is the InChIKey of (2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid?
The InChIKey is QOVBABNEHSOWKQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-8(11(15)20)6-13-12(16)19-7-9-2-4-10(5-3-9)14(17)18/h2-5,8H,6-7H2,1H3,(H,13,16)(H,15,20)/t8-/m1/s1.
What are the key properties of (2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid?
(2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid has a molecular weight of 298.32 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3-[(4-nitrophenyl)methoxycarbonylamino]propanethioic S-acid is sourced from PubChem (CID 88718292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).