(2S)-2-[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]propanoic acid

C13H16N2O5S — CID 120526021

IUPAC(2S)-2-[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]propanoic acid
SMILESCC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C13H16N2O5S/c1-7(2)21-11-5-4-9(15(19)20)6-10(11)12(16)14-8(3)13(17)18/h4-8H,1-3H3,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyYKJJJWFIRPNDBU-QMMMGPOBSA-N
MW312.35 g/mol
LogP2.30
Rot. Bonds6

About (2S)-2-[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]propanoic acid

(2S)-2-[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]propanoic acid (PubChem CID 120526021) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is (2S)-2-[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]propanoic acid
PubChem CID120526021
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name(2S)-2-[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]propanoic acid
SMILESCC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C13H16N2O5S/c1-7(2)21-11-5-4-9(15(19)20)6-10(11)12(16)14-8(3)13(17)18/h4-8H,1-3H3,(H,14,16)(H,17,18)/t8-/m0/s1
InChIKeyYKJJJWFIRPNDBU-QMMMGPOBSA-N
XLogP2.30
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.30
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

2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61292265
(2R)-2-[(2-bromo-5-nitrobenzoyl)amino]propanoic acid
CID 78979087
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]propanoic acid
CID 54991135
5-nitro-2-propan-2-ylsulfanyl-N-pyridin-4-ylbenzamide
CID 2807262
2-ethyl-2-[[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]methyl]butanoic acid
CID 120533439
N-[2-[di(propan-2-yl)amino]ethyl]-5-nitro-2-propan-2-ylsulfanylbenzamide
CID 75443336
(2R)-2-[(2-methyl-5-nitropyridine-3-carbonyl)amino]propanoic acid
CID 119370336
2-amino-N-[1-(methylamino)-1-oxopropan-2-yl]-5-nitrobenzamide
CID 62059014
(2S)-2-[[2-[(2-chloro-4-nitrobenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119238125
2-butan-2-ylsulfanyl-5-nitrobenzoic acid
CID 43176904
N-(1-amino-1-oxopropan-2-yl)-2-(methylamino)-5-nitrobenzamide
CID 60698893
3-hydroxy-2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61289814

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]propanoic acid (CID 120526021) is (2S)-2-[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]propanoic acid is CC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]propanoic acid?
The InChIKey is YKJJJWFIRPNDBU-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-7(2)21-11-5-4-9(15(19)20)6-10(11)12(16)14-8(3)13(17)18/h4-8H,1-3H3,(H,14,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]propanoic acid?
(2S)-2-[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]propanoic acid has a molecular weight of 312.35 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 120526021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).