(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid

C12H19N3O3S — CID 78976406

IUPAC(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid
SMILESCc1nc(NC(=O)N[C@H](CC(C)C)C(=O)O)sc1C
InChIInChI=1S/C12H19N3O3S/c1-6(2)5-9(10(16)17)14-11(18)15-12-13-7(3)8(4)19-12/h6,9H,5H2,1-4H3,(H,16,17)(H2,13,14,15,18)/t9-/m1/s1
InChIKeyRMTXRFODCOWNTI-SECBINFHSA-N
MW285.37 g/mol
LogP2.38
Rot. Bonds5

About (2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid

(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 78976406) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is (2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid
PubChem CID78976406
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid
SMILESCc1nc(NC(=O)N[C@H](CC(C)C)C(=O)O)sc1C
InChIInChI=1S/C12H19N3O3S/c1-6(2)5-9(10(16)17)14-11(18)15-12-13-7(3)8(4)19-12/h6,9H,5H2,1-4H3,(H,16,17)(H2,13,14,15,18)/t9-/m1/s1
InChIKeyRMTXRFODCOWNTI-SECBINFHSA-N
XLogP2.38
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid
CID 61475554
(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107265677
(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
(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylacetic acid
CID 61465850
2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methylbutanoic acid
CID 79801430
(2R)-2-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]pentanoic acid
CID 107566477
3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007133
2-cyclohexyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]acetic acid
CID 61465639
2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]propanedioic acid
CID 130595687
(2R)-2-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 110835406
3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methoxypropanoic acid
CID 106109875

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid (CID 78976406) is (2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid is Cc1nc(NC(=O)N[C@H](CC(C)C)C(=O)O)sc1C.
What is the InChIKey of (2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is RMTXRFODCOWNTI-SECBINFHSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-6(2)5-9(10(16)17)14-11(18)15-12-13-7(3)8(4)19-12/h6,9H,5H2,1-4H3,(H,16,17)(H2,13,14,15,18)/t9-/m1/s1.
What are the key properties of (2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid?
(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 285.37 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 78976406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).