(2S)-2-amino-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]propanoic acid

C13H14N4O4 — CID 59910018

IUPAC(2S)-2-amino-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]propanoic acid
SMILESCOC(=O)c1cn(-c2ccc(C[C@H](N)C(=O)O)cc2)nn1
InChIInChI=1S/C13H14N4O4/c1-21-13(20)11-7-17(16-15-11)9-4-2-8(3-5-9)6-10(14)12(18)19/h2-5,7,10H,6,14H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyPEKLRXOMRXWQRJ-JTQLQIEISA-N
MW290.28 g/mol
LogP0.01
Rot. Bonds5

About (2S)-2-amino-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]propanoic acid

(2S)-2-amino-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]propanoic acid (PubChem CID 59910018) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]propanoic acid
PubChem CID59910018
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name(2S)-2-amino-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]propanoic acid
SMILESCOC(=O)c1cn(-c2ccc(C[C@H](N)C(=O)O)cc2)nn1
InChIInChI=1S/C13H14N4O4/c1-21-13(20)11-7-17(16-15-11)9-4-2-8(3-5-9)6-10(14)12(18)19/h2-5,7,10H,6,14H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeyPEKLRXOMRXWQRJ-JTQLQIEISA-N
XLogP0.01
TPSA120.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-methoxy-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]-1-oxopropan-2-yl]azanium
CID 59909908
methyl 1-(4-aminophenyl)triazole-4-carboxylate
CID 28819360
ethyl 1-(4-methoxycarbonylphenyl)triazole-4-carboxylate
CID 122241318
methyl 1-(3,4-dichlorophenyl)triazole-4-carboxylate
CID 122241294
1-(4-ethylphenyl)-N-[(4-ethylphenyl)methyl]triazole-4-carboxamide
CID 53332726
methyl 1-[4-(3-benzamidopropanoylamino)phenyl]triazole-4-carboxylate
CID 43063638
dimethyl 5-(4-methoxycarbonyltriazol-1-yl)benzene-1,3-dicarboxylate
CID 122241480
1-(4-ethylphenyl)triazole-4-carbonyl chloride
CID 91895179
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
(2S)-2-[[1-(4-methylphenyl)triazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 97233528
methyl 1-(3,4,5-trifluorophenyl)triazole-4-carboxylate
CID 122241205
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]propanoic acid (CID 59910018) is (2S)-2-amino-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]propanoic acid is COC(=O)c1cn(-c2ccc(C[C@H](N)C(=O)O)cc2)nn1.
What is the InChIKey of (2S)-2-amino-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]propanoic acid?
The InChIKey is PEKLRXOMRXWQRJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N4O4/c1-21-13(20)11-7-17(16-15-11)9-4-2-8(3-5-9)6-10(14)12(18)19/h2-5,7,10H,6,14H2,1H3,(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]propanoic acid?
(2S)-2-amino-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]propanoic acid has a molecular weight of 290.28 g/mol, XLogP of 0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(4-methoxycarbonyltriazol-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 59910018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).