(2S)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]acetyl]amino]pentanoic acid

C17H23N3O6S — CID 120694391

IUPAC(2S)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C17H23N3O6S/c1-10(2)8-14(17(23)24)19-15(21)9-18-16(22)11(3)27-13-6-4-12(5-7-13)20(25)26/h4-7,10-11,14H,8-9H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t11?,14-/m0/s1
InChIKeySXTKKAGHWVHQJQ-IAXJKZSUSA-N
MW397.45 g/mol
LogP1.81
Rot. Bonds10

About (2S)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]acetyl]amino]pentanoic acid (PubChem CID 120694391) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]acetyl]amino]pentanoic acid
PubChem CID120694391
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name(2S)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CNC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C17H23N3O6S/c1-10(2)8-14(17(23)24)19-15(21)9-18-16(22)11(3)27-13-6-4-12(5-7-13)20(25)26/h4-7,10-11,14H,8-9H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t11?,14-/m0/s1
InChIKeySXTKKAGHWVHQJQ-IAXJKZSUSA-N
XLogP1.81
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.81
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'}

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Related Compounds

2-(4-nitrophenyl)sulfanyl-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 84941999
N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 46653051
4-methyl-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 16794620
(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 9308962
(2S)-2-[[2-[(2-methoxy-5-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695276
N-[(3,5-difluorophenyl)methyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46599950
N-(furan-2-ylmethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 42916165
(2S)-2-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119361773
2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide
CID 60557749
1,4-dinitrobenzene;(2S)-2-formamido-4-methylpentanoic acid
CID 174283140
(2S)-4-methyl-2-[[2-[2-(4-methylsulfanylphenoxy)propanoylamino]acetyl]amino]pentanoic acid
CID 120694625
(2S)-2-[[2-[(4-amino-3-nitrobenzoyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120694578

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]acetyl]amino]pentanoic acid (CID 120694391) is (2S)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]acetyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)C(C)Sc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]acetyl]amino]pentanoic acid?
The InChIKey is SXTKKAGHWVHQJQ-IAXJKZSUSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-10(2)8-14(17(23)24)19-15(21)9-18-16(22)11(3)27-13-6-4-12(5-7-13)20(25)26/h4-7,10-11,14H,8-9H2,1-3H3,(H,18,22)(H,19,21)(H,23,24)/t11?,14-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]acetyl]amino]pentanoic acid has a molecular weight of 397.45 g/mol, XLogP of 1.81, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylpropanoylamino]acetyl]amino]pentanoic acid is sourced from PubChem (CID 120694391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).