(2S)-2-[(2-methyl-6-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid

C13H16N2O5S — CID 28880396

IUPAC(2S)-2-[(2-methyl-6-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1c(C)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H16N2O5S/c1-8-4-3-5-10(15(19)20)11(8)12(16)14-9(13(17)18)6-7-21-2/h3-5,9H,6-7H2,1-2H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyAMZSMWBUCWYLOJ-VIFPVBQESA-N
MW312.35 g/mol
LogP1.84
Rot. Bonds7

About (2S)-2-[(2-methyl-6-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(2-methyl-6-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 28880396) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is (2S)-2-[(2-methyl-6-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methyl-6-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID28880396
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name(2S)-2-[(2-methyl-6-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1c(C)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H16N2O5S/c1-8-4-3-5-10(15(19)20)11(8)12(16)14-9(13(17)18)6-7-21-2/h3-5,9H,6-7H2,1-2H3,(H,14,16)(H,17,18)/t9-/m0/s1
InChIKeyAMZSMWBUCWYLOJ-VIFPVBQESA-N
XLogP1.84
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.84
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'}

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Related Compounds

(2S)-4-methylsulfanyl-2-[(4-nitronaphthalene-1-carbonyl)amino]butanoic acid
CID 67644026
(2S,3R)-3-hydroxy-2-[(2-methyl-6-nitrobenzoyl)amino]butanoic acid
CID 28880412
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658
(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 7062973
(2S)-2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153458
(2S)-2-[(4-fluoro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152135
4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 43103608
(2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid
CID 129360518
(2S)-4-methylsulfanyl-2-[(5-nitro-1,2,3,4-tetrahydronaphthalene-1-carbonyl)amino]butanoic acid
CID 67627619
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
2-[(2-chloro-6-nitrobenzoyl)amino]butanoic acid
CID 63658185
(2S)-2-[(2-carboxy-3-nitrobenzoyl)amino]pentanedioic acid
CID 175766216

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methyl-6-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2-methyl-6-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 28880396) is (2S)-2-[(2-methyl-6-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-methyl-6-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-methyl-6-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1c(C)cccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2S)-2-[(2-methyl-6-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is AMZSMWBUCWYLOJ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-8-4-3-5-10(15(19)20)11(8)12(16)14-9(13(17)18)6-7-21-2/h3-5,9H,6-7H2,1-2H3,(H,14,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-methyl-6-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(2-methyl-6-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 312.35 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methyl-6-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 28880396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).