2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetic acid

C19H18N4O4 — CID 146286819

IUPAC2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetic acid
SMILESO=C(NC(C(=O)O)c1ccccc1)OCc1cnnn1Cc1ccccc1
InChIInChI=1S/C19H18N4O4/c24-18(25)17(15-9-5-2-6-10-15)21-19(26)27-13-16-11-20-22-23(16)12-14-7-3-1-4-8-14/h1-11,17H,12-13H2,(H,21,26)(H,24,25)
InChIKeyLKWIXVIQTFFHOT-UHFFFAOYSA-N
MW366.38 g/mol
LogP2.38
Rot. Bonds7

About 2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetic acid

2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetic acid (PubChem CID 146286819) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is 2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetic acid
PubChem CID146286819
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetic acid
SMILESO=C(NC(C(=O)O)c1ccccc1)OCc1cnnn1Cc1ccccc1
InChIInChI=1S/C19H18N4O4/c24-18(25)17(15-9-5-2-6-10-15)21-19(26)27-13-16-11-20-22-23(16)12-14-7-3-1-4-8-14/h1-11,17H,12-13H2,(H,21,26)(H,24,25)
InChIKeyLKWIXVIQTFFHOT-UHFFFAOYSA-N
XLogP2.38
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetate
CID 146286822
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
3-(3-benzyltriazol-4-yl)-2-methylpropanoic acid
CID 84705120
2-(3,5-dichlorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309293
(2S)-2-(3-aminopropoxycarbonylamino)-2-phenylacetic acid;hydrochloride
CID 121000168
2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
CID 14854186
2-(3-chloro-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103690041
(2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid
CID 12968369
benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate
CID 73006787
2-(4-methylsulfonyloxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 87297584
2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 139908653
2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309299

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetic acid?
The IUPAC name of 2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetic acid (CID 146286819) is 2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetic acid.
What is the SMILES notation for 2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetic acid?
The canonical SMILES for 2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetic acid is O=C(NC(C(=O)O)c1ccccc1)OCc1cnnn1Cc1ccccc1.
What is the InChIKey of 2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetic acid?
The InChIKey is LKWIXVIQTFFHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c24-18(25)17(15-9-5-2-6-10-15)21-19(26)27-13-16-11-20-22-23(16)12-14-7-3-1-4-8-14/h1-11,17H,12-13H2,(H,21,26)(H,24,25).
What are the key properties of 2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetic acid?
2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetic acid has a molecular weight of 366.38 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetic acid is sourced from PubChem (CID 146286819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).