(2R)-3-phenyl-2-(2H-triazol-4-ylmethoxycarbonylamino)propanoic acid

C13H14N4O4 — CID 158388158

IUPAC(2R)-3-phenyl-2-(2H-triazol-4-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)OCc1cn[nH]n1
InChIInChI=1S/C13H14N4O4/c18-12(19)11(6-9-4-2-1-3-5-9)15-13(20)21-8-10-7-14-17-16-10/h1-5,7,11H,6,8H2,(H,15,20)(H,18,19)(H,14,16,17)/t11-/m1/s1
InChIKeySYQIYQIUMKLAGD-LLVKDONJSA-N
MW290.28 g/mol
LogP0.73
Rot. Bonds6

About (2R)-3-phenyl-2-(2H-triazol-4-ylmethoxycarbonylamino)propanoic acid

(2R)-3-phenyl-2-(2H-triazol-4-ylmethoxycarbonylamino)propanoic acid (PubChem CID 158388158) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is (2R)-3-phenyl-2-(2H-triazol-4-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-phenyl-2-(2H-triazol-4-ylmethoxycarbonylamino)propanoic acid
PubChem CID158388158
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name(2R)-3-phenyl-2-(2H-triazol-4-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)OCc1cn[nH]n1
InChIInChI=1S/C13H14N4O4/c18-12(19)11(6-9-4-2-1-3-5-9)15-13(20)21-8-10-7-14-17-16-10/h1-5,7,11H,6,8H2,(H,15,20)(H,18,19)(H,14,16,17)/t11-/m1/s1
InChIKeySYQIYQIUMKLAGD-LLVKDONJSA-N
XLogP0.73
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(1H-indol-3-yl)-2-(2H-triazol-4-ylmethoxycarbonylamino)propanoic acid
CID 153376103
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
(2S)-2-(methoxycarbonylamino)-3-(2H-triazol-4-yl)propanoic acid
CID 66648616
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
3-(4-carbamoylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309263
(2R)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 78319243
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 13488140
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517

Frequently Asked Questions

What is the IUPAC name of (2R)-3-phenyl-2-(2H-triazol-4-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2R)-3-phenyl-2-(2H-triazol-4-ylmethoxycarbonylamino)propanoic acid (CID 158388158) is (2R)-3-phenyl-2-(2H-triazol-4-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-phenyl-2-(2H-triazol-4-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-phenyl-2-(2H-triazol-4-ylmethoxycarbonylamino)propanoic acid is O=C(N[C@H](Cc1ccccc1)C(=O)O)OCc1cn[nH]n1.
What is the InChIKey of (2R)-3-phenyl-2-(2H-triazol-4-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is SYQIYQIUMKLAGD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14N4O4/c18-12(19)11(6-9-4-2-1-3-5-9)15-13(20)21-8-10-7-14-17-16-10/h1-5,7,11H,6,8H2,(H,15,20)(H,18,19)(H,14,16,17)/t11-/m1/s1.
What are the key properties of (2R)-3-phenyl-2-(2H-triazol-4-ylmethoxycarbonylamino)propanoic acid?
(2R)-3-phenyl-2-(2H-triazol-4-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 290.28 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-phenyl-2-(2H-triazol-4-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 158388158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).