(2S)-2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid

C13H21N3O3S — CID 61475554

IUPAC(2S)-2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid
SMILESCCc1nc(NC(=O)N[C@@H](CC(C)C)C(=O)O)sc1C
InChIInChI=1S/C13H21N3O3S/c1-5-9-8(4)20-13(15-9)16-12(19)14-10(11(17)18)6-7(2)3/h7,10H,5-6H2,1-4H3,(H,17,18)(H2,14,15,16,19)/t10-/m0/s1
InChIKeyJNISNPJAFGMAOX-JTQLQIEISA-N
MW299.40 g/mol
LogP2.63
Rot. Bonds6

About (2S)-2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid

(2S)-2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 61475554) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is (2S)-2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid
PubChem CID61475554
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name(2S)-2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid
SMILESCCc1nc(NC(=O)N[C@@H](CC(C)C)C(=O)O)sc1C
InChIInChI=1S/C13H21N3O3S/c1-5-9-8(4)20-13(15-9)16-12(19)14-10(11(17)18)6-7(2)3/h7,10H,5-6H2,1-4H3,(H,17,18)(H2,14,15,16,19)/t10-/m0/s1
InChIKeyJNISNPJAFGMAOX-JTQLQIEISA-N
XLogP2.63
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]pentanoic acid
CID 107566477
(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid
CID 78976406
(2R)-2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927766
(2S)-4-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]pentanoic acid
CID 104873953
(2R)-4-methyl-2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]pentanoic acid
CID 106262198
propan-2-yl N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamate
CID 116654722
3-amino-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)butanamide;hydrochloride
CID 119735313
2-ethyl-2-[[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]methyl]butanoic acid
CID 115430981
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-hydroxy-2-methylpropanamide
CID 104936659
(2R)-2-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 110835406
(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107265677
2-amino-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-methylpropanamide;hydrochloride
CID 119295888

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid (CID 61475554) is (2S)-2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid is CCc1nc(NC(=O)N[C@@H](CC(C)C)C(=O)O)sc1C.
What is the InChIKey of (2S)-2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is JNISNPJAFGMAOX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-5-9-8(4)20-13(15-9)16-12(19)14-10(11(17)18)6-7(2)3/h7,10H,5-6H2,1-4H3,(H,17,18)(H2,14,15,16,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid?
(2S)-2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 299.40 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 61475554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).