(2S)-4-methylsulfanyl-2-[(4-nitronaphthalene-1-carbonyl)amino]butanoic acid

C16H16N2O5S — CID 67644026

IUPAC(2S)-4-methylsulfanyl-2-[(4-nitronaphthalene-1-carbonyl)amino]butanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])c2ccccc12)C(=O)O
InChIInChI=1S/C16H16N2O5S/c1-24-9-8-13(16(20)21)17-15(19)12-6-7-14(18(22)23)11-5-3-2-4-10(11)12/h2-7,13H,8-9H2,1H3,(H,17,19)(H,20,21)/t13-/m0/s1
InChIKeyQCGDOFDGAJFDGO-ZDUSSCGKSA-N
MW348.38 g/mol
LogP2.68
Rot. Bonds7

About (2S)-4-methylsulfanyl-2-[(4-nitronaphthalene-1-carbonyl)amino]butanoic acid

(2S)-4-methylsulfanyl-2-[(4-nitronaphthalene-1-carbonyl)amino]butanoic acid (PubChem CID 67644026) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[(4-nitronaphthalene-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[(4-nitronaphthalene-1-carbonyl)amino]butanoic acid
PubChem CID67644026
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name(2S)-4-methylsulfanyl-2-[(4-nitronaphthalene-1-carbonyl)amino]butanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])c2ccccc12)C(=O)O
InChIInChI=1S/C16H16N2O5S/c1-24-9-8-13(16(20)21)17-15(19)12-6-7-14(18(22)23)11-5-3-2-4-10(11)12/h2-7,13H,8-9H2,1H3,(H,17,19)(H,20,21)/t13-/m0/s1
InChIKeyQCGDOFDGAJFDGO-ZDUSSCGKSA-N
XLogP2.68
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.68
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)-2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153458
(2S)-2-[(2-methyl-6-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 28880396
4-methylsulfanyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 15564658
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
(2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 7062973
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906248
(2S)-2-[(4-fluoro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152135
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153302
(2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 67365051
(2R)-4-methylsulfanyl-2-[(2-nitrophenyl)sulfanylamino]butanoic acid
CID 129360518
(2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid
CID 67364924

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[(4-nitronaphthalene-1-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[(4-nitronaphthalene-1-carbonyl)amino]butanoic acid (CID 67644026) is (2S)-4-methylsulfanyl-2-[(4-nitronaphthalene-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[(4-nitronaphthalene-1-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[(4-nitronaphthalene-1-carbonyl)amino]butanoic acid is CSCC[C@H](NC(=O)c1ccc([N+](=O)[O-])c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[(4-nitronaphthalene-1-carbonyl)amino]butanoic acid?
The InChIKey is QCGDOFDGAJFDGO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-24-9-8-13(16(20)21)17-15(19)12-6-7-14(18(22)23)11-5-3-2-4-10(11)12/h2-7,13H,8-9H2,1H3,(H,17,19)(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[(4-nitronaphthalene-1-carbonyl)amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[(4-nitronaphthalene-1-carbonyl)amino]butanoic acid has a molecular weight of 348.38 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[(4-nitronaphthalene-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 67644026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).