methyl (2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetate

C20H20N4O4 — CID 146286822

IUPACmethyl (2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)OCc1cnnn1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H20N4O4/c1-27-19(25)18(16-10-6-3-7-11-16)22-20(26)28-14-17-12-21-23-24(17)13-15-8-4-2-5-9-15/h2-12,18H,13-14H2,1H3,(H,22,26)/t18-/m1/s1
InChIKeyKFLYZXJDVPDTSQ-GOSISDBHSA-N
MW380.40 g/mol
LogP2.47
Rot. Bonds7

About methyl (2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetate

methyl (2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetate (PubChem CID 146286822) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is methyl (2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetate
PubChem CID146286822
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Namemethyl (2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)OCc1cnnn1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C20H20N4O4/c1-27-19(25)18(16-10-6-3-7-11-16)22-20(26)28-14-17-12-21-23-24(17)13-15-8-4-2-5-9-15/h2-12,18H,13-14H2,1H3,(H,22,26)/t18-/m1/s1
InChIKeyKFLYZXJDVPDTSQ-GOSISDBHSA-N
XLogP2.47
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetic acid
CID 146286819
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
3-(3-benzyltriazol-4-yl)-2-methylpropanoic acid
CID 84705120
methyl 3-benzyltriazole-4-carboxylate
CID 12651410
methyl 2-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)acetate
CID 65173497
methyl (2S)-3-methyl-2-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 134817279
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl 2-phenyl-2-(propan-2-yloxycarbonylamino)acetate
CID 62115268
benzyl N-[2-(cyanomethylamino)-2-oxo-1-phenylethyl]carbamate
CID 73006787
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
methyl (3R)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 22865507

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetate (CID 146286822) is methyl (2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetate is COC(=O)[C@H](NC(=O)OCc1cnnn1Cc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetate?
The InChIKey is KFLYZXJDVPDTSQ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-27-19(25)18(16-10-6-3-7-11-16)22-20(26)28-14-17-12-21-23-24(17)13-15-8-4-2-5-9-15/h2-12,18H,13-14H2,1H3,(H,22,26)/t18-/m1/s1.
What are the key properties of methyl (2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetate?
methyl (2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetate has a molecular weight of 380.40 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3-benzyltriazol-4-yl)methoxycarbonylamino]-2-phenylacetate is sourced from PubChem (CID 146286822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).