(2R)-5-(carbamoylamino)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid

C12H18N4O4S — CID 39341359

IUPAC(2R)-5-(carbamoylamino)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
SMILESCc1nc(C)c(C(=O)N[C@H](CCCNC(N)=O)C(=O)O)s1
InChIInChI=1S/C12H18N4O4S/c1-6-9(21-7(2)15-6)10(17)16-8(11(18)19)4-3-5-14-12(13)20/h8H,3-5H2,1-2H3,(H,16,17)(H,18,19)(H3,13,14,20)/t8-/m1/s1
InChIKeyYAMKNFSZLXCIML-MRVPVSSYSA-N
MW314.37 g/mol
LogP0.39
Rot. Bonds7

About (2R)-5-(carbamoylamino)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid

(2R)-5-(carbamoylamino)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid (PubChem CID 39341359) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is (2R)-5-(carbamoylamino)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-(carbamoylamino)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
PubChem CID39341359
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name(2R)-5-(carbamoylamino)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
SMILESCc1nc(C)c(C(=O)N[C@H](CCCNC(N)=O)C(=O)O)s1
InChIInChI=1S/C12H18N4O4S/c1-6-9(21-7(2)15-6)10(17)16-8(11(18)19)4-3-5-14-12(13)20/h8H,3-5H2,1-2H3,(H,16,17)(H,18,19)(H3,13,14,20)/t8-/m1/s1
InChIKeyYAMKNFSZLXCIML-MRVPVSSYSA-N
XLogP0.39
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(S)-2-(2-((S)-1-((tert-Butoxycarbonyl)amino)-3-methylbutyl)-4-methylthiazole-5-carboxamido)-5-guanidinopentanoic acid
CID 71768013
2-[(2-Butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-2-methylpropanoic acid
CID 71915659
(2S)-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]heptanoic acid
CID 97337438
2-[(2,4-Dimethyl-1,3-thiazole-5-carbonyl)amino]-4,4,4-trifluorobutanoic acid
CID 121642468
4,4,4-Trifluoro-2-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 121877657
2-[(2-Tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4,4,4-trifluorobutanoic acid
CID 121878136
2-[(2-Ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4,4,4-trifluorobutanoic acid
CID 121878168
2-[(2-Ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-fluoropropanoic acid
CID 121945736
2-[(2-Tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-3-fluoropropanoic acid
CID 121945777
3-Fluoro-2-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 121946516
4,4-Difluoro-2-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 121955399
2-[(2-Tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4,4-difluorobutanoic acid
CID 121955906

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(carbamoylamino)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid?
The IUPAC name of (2R)-5-(carbamoylamino)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid (CID 39341359) is (2R)-5-(carbamoylamino)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2R)-5-(carbamoylamino)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2R)-5-(carbamoylamino)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid is Cc1nc(C)c(C(=O)N[C@H](CCCNC(N)=O)C(=O)O)s1.
What is the InChIKey of (2R)-5-(carbamoylamino)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid?
The InChIKey is YAMKNFSZLXCIML-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-6-9(21-7(2)15-6)10(17)16-8(11(18)19)4-3-5-14-12(13)20/h8H,3-5H2,1-2H3,(H,16,17)(H,18,19)(H3,13,14,20)/t8-/m1/s1.
What are the key properties of (2R)-5-(carbamoylamino)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid?
(2R)-5-(carbamoylamino)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid has a molecular weight of 314.37 g/mol, XLogP of 0.39, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(carbamoylamino)-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 39341359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).