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

C14H15N3O3S — CID 104901991

IUPAC(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESNCc1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)cs1
InChIInChI=1S/C14H15N3O3S/c15-7-12-16-11(8-21-12)13(18)17-10(14(19)20)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7,15H2,(H,17,18)(H,19,20)/t10-/m1/s1
InChIKeyGMHJVCZRQHDJLB-SNVBAGLBSA-N
MW305.36 g/mol
LogP1.03
Rot. Bonds6

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

(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 104901991) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID104901991
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
SMILESNCc1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)cs1
InChIInChI=1S/C14H15N3O3S/c15-7-12-16-11(8-21-12)13(18)17-10(14(19)20)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7,15H2,(H,17,18)(H,19,20)/t10-/m1/s1
InChIKeyGMHJVCZRQHDJLB-SNVBAGLBSA-N
XLogP1.03
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 66378440
(2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 119366724
2-(aminomethyl)-N-(1,1,1-trifluoro-3-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide
CID 119801851
(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]-4-methylpentanoic acid
CID 79036145
(2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 66377482
2-(aminomethyl)-N-(3-phenylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 119790485
(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-2-(2-chlorophenyl)acetic acid
CID 107315280
ethyl 2-[[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]methyl]-3-phenylpropanoate;hydrochloride
CID 119755403
N-[(2S)-1-aminopropan-2-yl]-2-benzyl-1,3-thiazole-4-carboxamide
CID 120508270
2-(aminomethyl)-N-(2-ethyl-1-phenylbutyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119724628

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid (CID 104901991) is (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid is NCc1nc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)cs1.
What is the InChIKey of (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is GMHJVCZRQHDJLB-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H15N3O3S/c15-7-12-16-11(8-21-12)13(18)17-10(14(19)20)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7,15H2,(H,17,18)(H,19,20)/t10-/m1/s1.
What are the key properties of (2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 305.36 g/mol, XLogP of 1.03, 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]-3-phenylpropanoic acid is sourced from PubChem (CID 104901991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).