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

C13H12ClN3O3S — CID 107315280

IUPAC(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-(2-chlorophenyl)acetic acid
SMILESNCc1nc(C(=O)N[C@@H](C(=O)O)c2ccccc2Cl)cs1
InChIInChI=1S/C13H12ClN3O3S/c14-8-4-2-1-3-7(8)11(13(19)20)17-12(18)9-6-21-10(5-15)16-9/h1-4,6,11H,5,15H2,(H,17,18)(H,19,20)/t11-/m1/s1
InChIKeyMDSWZMADSRYUPP-LLVKDONJSA-N
MW325.78 g/mol
LogP1.81
Rot. Bonds5

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

(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-(2-chlorophenyl)acetic acid (PubChem CID 107315280) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-(2-chlorophenyl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-(2-chlorophenyl)acetic acid
PubChem CID107315280
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-(2-chlorophenyl)acetic acid
SMILESNCc1nc(C(=O)N[C@@H](C(=O)O)c2ccccc2Cl)cs1
InChIInChI=1S/C13H12ClN3O3S/c14-8-4-2-1-3-7(8)11(13(19)20)17-12(18)9-6-21-10(5-15)16-9/h1-4,6,11H,5,15H2,(H,17,18)(H,19,20)/t11-/m1/s1
InChIKeyMDSWZMADSRYUPP-LLVKDONJSA-N
XLogP1.81
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(aminomethyl)-N-[1-(2-chlorophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 66375562
(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 104901991
2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylacetic acid
CID 66390847
2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 66378440
2-(aminomethyl)-N-[(1R)-1-(2-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81375210
2-(aminomethyl)-N-(3-phenylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 119790485
2-(aminomethyl)-N-(2,3-dichlorophenyl)-1,3-thiazole-4-carboxamide
CID 66375672
2-(aminomethyl)-N-[1-(3,4-dichlorophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 66377096
(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
(2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-2-phenylacetic acid
CID 99702625
2-(aminomethyl)-N-[2,6-di(propan-2-yl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119671516

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-(2-chlorophenyl)acetic acid?
The IUPAC name of (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-(2-chlorophenyl)acetic acid (CID 107315280) is (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-(2-chlorophenyl)acetic acid.
What is the SMILES notation for (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-(2-chlorophenyl)acetic acid?
The canonical SMILES for (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-(2-chlorophenyl)acetic acid is NCc1nc(C(=O)N[C@@H](C(=O)O)c2ccccc2Cl)cs1.
What is the InChIKey of (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-(2-chlorophenyl)acetic acid?
The InChIKey is MDSWZMADSRYUPP-LLVKDONJSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c14-8-4-2-1-3-7(8)11(13(19)20)17-12(18)9-6-21-10(5-15)16-9/h1-4,6,11H,5,15H2,(H,17,18)(H,19,20)/t11-/m1/s1.
What are the key properties of (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-(2-chlorophenyl)acetic acid?
(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-(2-chlorophenyl)acetic acid has a molecular weight of 325.78 g/mol, XLogP of 1.81, 5 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]-2-(2-chlorophenyl)acetic acid is sourced from PubChem (CID 107315280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).