(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid

C11H17N3O3S — CID 79036145

IUPAC(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1csc(CN)n1)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-6(2)3-7(11(16)17)14-10(15)8-5-18-9(4-12)13-8/h5-7H,3-4,12H2,1-2H3,(H,14,15)(H,16,17)/t7-/m1/s1
InChIKeyXMHMZIDIJKSRJW-SSDOTTSWSA-N
MW271.34 g/mol
LogP0.83
Rot. Bonds6

About (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid

(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 79036145) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid
PubChem CID79036145
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1csc(CN)n1)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-6(2)3-7(11(16)17)14-10(15)8-5-18-9(4-12)13-8/h5-7H,3-4,12H2,1-2H3,(H,14,15)(H,16,17)/t7-/m1/s1
InChIKeyXMHMZIDIJKSRJW-SSDOTTSWSA-N
XLogP0.83
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

methyl (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoate
CID 103954914
2-(aminomethyl)-N-(4-methylpentan-2-yl)-1,3-thiazole-4-carboxamide
CID 66377228
4-methyl-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199945
(2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-hydroxybutanoic acid
CID 107824964
4-amino-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-oxobutanoic acid
CID 66375926
(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 104901991
2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 66378440
(2R)-4-methyl-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 92928991
2-(aminomethyl)-N-(4-amino-4-oxobutan-2-yl)-1,3-thiazole-4-carboxamide
CID 115740649
2-(aminomethyl)-N-(3-phenylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 119790485
(2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 66377482
2-(aminomethyl)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119779356

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid (CID 79036145) is (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)c1csc(CN)n1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is XMHMZIDIJKSRJW-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-6(2)3-7(11(16)17)14-10(15)8-5-18-9(4-12)13-8/h5-7H,3-4,12H2,1-2H3,(H,14,15)(H,16,17)/t7-/m1/s1.
What are the key properties of (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid?
(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 271.34 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 79036145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).