(2S,3S)-2-amino-3-methyl-2-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]pentanoic acid

C16H18N4O5S — CID 165388783

IUPAC(2S,3S)-2-amino-3-methyl-2-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]pentanoic acid
SMILESCC[C@H](C)[C@@](N)(C(=O)O)c1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C16H18N4O5S/c1-3-9(2)16(17,14(22)23)11-7-5-4-6-10(11)13(21)19-15-18-8-12(26-15)20(24)25/h4-9H,3,17H2,1-2H3,(H,22,23)(H,18,19,21)/t9-,16-/m0/s1
InChIKeyYJIKQNJEMSZTGT-FVMDXXJSSA-N
MW378.41 g/mol
LogP2.59
Rot. Bonds7

About (2S,3S)-2-amino-3-methyl-2-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]pentanoic acid

(2S,3S)-2-amino-3-methyl-2-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]pentanoic acid (PubChem CID 165388783) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-methyl-2-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-methyl-2-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]pentanoic acid
PubChem CID165388783
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name(2S,3S)-2-amino-3-methyl-2-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]pentanoic acid
SMILESCC[C@H](C)[C@@](N)(C(=O)O)c1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C16H18N4O5S/c1-3-9(2)16(17,14(22)23)11-7-5-4-6-10(11)13(21)19-15-18-8-12(26-15)20(24)25/h4-9H,3,17H2,1-2H3,(H,22,23)(H,18,19,21)/t9-,16-/m0/s1
InChIKeyYJIKQNJEMSZTGT-FVMDXXJSSA-N
XLogP2.59
TPSA148.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate;hydrochloride
CID 135262790
N-(5-nitro-1,3-thiazol-2-yl)-2-propylsulfanylbenzamide
CID 17310438
ethyl [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate
CID 50908054
[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3,3-dimethylbutanoate
CID 131985850
3-fluoro-2-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 175919780
2-acetamido-3-(butanoylamino)-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 167361465
4-benzoyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 3454612
N-(5-nitro-1,3-thiazol-2-yl)-2,2-diphenylacetamide
CID 4598640
hydroxy-oxo-[2-[(2-propanoyloxybenzoyl)amino]-1,3-thiazol-5-yl]azanium
CID 153438149
4-[[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]methyl]piperazine-1-carboxylic acid
CID 121266866
2,4-dibromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 107951779
2-nitro-N-(5-phenyl-1,3-thiazol-2-yl)benzamide
CID 47028167

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-methyl-2-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]pentanoic acid?
The IUPAC name of (2S,3S)-2-amino-3-methyl-2-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]pentanoic acid (CID 165388783) is (2S,3S)-2-amino-3-methyl-2-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]pentanoic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-methyl-2-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]pentanoic acid?
The canonical SMILES for (2S,3S)-2-amino-3-methyl-2-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]pentanoic acid is CC[C@H](C)[C@@](N)(C(=O)O)c1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of (2S,3S)-2-amino-3-methyl-2-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]pentanoic acid?
The InChIKey is YJIKQNJEMSZTGT-FVMDXXJSSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-3-9(2)16(17,14(22)23)11-7-5-4-6-10(11)13(21)19-15-18-8-12(26-15)20(24)25/h4-9H,3,17H2,1-2H3,(H,22,23)(H,18,19,21)/t9-,16-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-methyl-2-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]pentanoic acid?
(2S,3S)-2-amino-3-methyl-2-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]pentanoic acid has a molecular weight of 378.41 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-methyl-2-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]pentanoic acid is sourced from PubChem (CID 165388783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).