(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid

C14H18N2O5S2 — CID 44581658

IUPAC(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
SMILESC[C@H](CS)C(=O)N[C@@H](CSCc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H18N2O5S2/c1-9(6-22)13(17)15-12(14(18)19)8-23-7-10-2-4-11(5-3-10)16(20)21/h2-5,9,12,22H,6-8H2,1H3,(H,15,17)(H,18,19)/t9-,12+/m1/s1
InChIKeyLMWXKJGGEYQKHD-SKDRFNHKSA-N
MW358.44 g/mol
LogP1.96
Rot. Bonds9

About (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid

(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid (PubChem CID 44581658) has the molecular formula C14H18N2O5S2 and a molecular weight of 358.44 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
PubChem CID44581658
Molecular FormulaC14H18N2O5S2
Molecular Weight358.44 g/mol
Exact Mass358.07
IUPAC Name(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
SMILESC[C@H](CS)C(=O)N[C@@H](CSCc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C14H18N2O5S2/c1-9(6-22)13(17)15-12(14(18)19)8-23-7-10-2-4-11(5-3-10)16(20)21/h2-5,9,12,22H,6-8H2,1H3,(H,15,17)(H,18,19)/t9-,12+/m1/s1
InChIKeyLMWXKJGGEYQKHD-SKDRFNHKSA-N
XLogP1.96
TPSA109.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

SA-6541
CID 9906720
L-gamma-glutamyl-S-((4-nitrophenyl)methyl)-L-cysteinylglycine
CID 97538
(R)-3-(4-(dimethylamino)benzylthio)-2-(2-mercaptoacetamido)propanoic acid
CID 44581454
(R)-3-(4-(diethylamino)benzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581627
N-(Carboxycarbonyl)-S-(3-Nitrobenzyl)-L-Cysteine
CID 56684140
Para-nitrobenzyl glutaryl glycinic acid
CID 449243
N-(1-isopropyl-2-methylpropyl)-2-[(4-nitrobenzyl)thio]acetamide
CID 2282192
N-[2-(tert-butylthio)ethyl]-2-[(4-nitrobenzyl)thio]acetamide
CID 2288011
2-[(2S)-4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoyl]sulfanylacetic acid
CID 145981865
(R)-3-(4-(dimethylamino)benzylthio)-2-((R)-3-mercapto-2-methylpropanamido)propanoic acid
CID 9950607
(2R)-3-(4-(dimethylamino)benzylthio)-2-(3-mercaptobutanamido)propanoic acid
CID 44581492
(4R)-3-(2-aminoacetyl)-2-(2-nitrophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 54581206

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid (CID 44581658) is (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid is C[C@H](CS)C(=O)N[C@@H](CSCc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid?
The InChIKey is LMWXKJGGEYQKHD-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H18N2O5S2/c1-9(6-22)13(17)15-12(14(18)19)8-23-7-10-2-4-11(5-3-10)16(20)21/h2-5,9,12,22H,6-8H2,1H3,(H,15,17)(H,18,19)/t9-,12+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid?
(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid has a molecular weight of 358.44 g/mol, XLogP of 1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 44581658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).