methyl (2S,3S)-3-[4-(4-chlorophenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate

C21H21ClN4O4 — CID 102137469

IUPACmethyl (2S,3S)-3-[4-(4-chlorophenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)n1cc(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C21H21ClN4O4/c1-14(26-12-18(24-25-26)16-8-10-17(22)11-9-16)19(20(27)29-2)23-21(28)30-13-15-6-4-3-5-7-15/h3-12,14,19H,13H2,1-2H3,(H,23,28)/t14-,19-/m0/s1
InChIKeyKVZMILYQSWKAPV-LIRRHRJNSA-N
MW428.88 g/mol
LogP3.63
Rot. Bonds7

About methyl (2S,3S)-3-[4-(4-chlorophenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate

methyl (2S,3S)-3-[4-(4-chlorophenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 102137469) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is methyl (2S,3S)-3-[4-(4-chlorophenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[4-(4-chlorophenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID102137469
Molecular FormulaC21H21ClN4O4
Molecular Weight428.88 g/mol
Exact Mass428.13
IUPAC Namemethyl (2S,3S)-3-[4-(4-chlorophenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)n1cc(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C21H21ClN4O4/c1-14(26-12-18(24-25-26)16-8-10-17(22)11-9-16)19(20(27)29-2)23-21(28)30-13-15-6-4-3-5-7-15/h3-12,14,19H,13H2,1-2H3,(H,23,28)/t14-,19-/m0/s1
InChIKeyKVZMILYQSWKAPV-LIRRHRJNSA-N
XLogP3.63
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S,3S)-3-[4-(4-formylphenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate
CID 102137471
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528
methyl 2-[4-[4-(hydroxymethyl)phenyl]triazol-1-yl]-3-phenylpropanoate
CID 167951503
benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55929771
methyl (2S,3R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-(phenylmethoxycarbonylamino)butanoate
CID 162415252
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
(2R,3R,4S)-5-(4-chlorophenyl)-3-hydroxy-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 101258215
benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 67105648
benzyl N-[(3S)-2-[[(3S)-2-methoxy-4-methylpent-1-en-3-yl]amino]-4-methylpent-1-en-3-yl]carbamate
CID 89016974
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 168869008

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[4-(4-chlorophenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (2S,3S)-3-[4-(4-chlorophenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate (CID 102137469) is methyl (2S,3S)-3-[4-(4-chlorophenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2S,3S)-3-[4-(4-chlorophenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2S,3S)-3-[4-(4-chlorophenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate is COC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)n1cc(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of methyl (2S,3S)-3-[4-(4-chlorophenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is KVZMILYQSWKAPV-LIRRHRJNSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c1-14(26-12-18(24-25-26)16-8-10-17(22)11-9-16)19(20(27)29-2)23-21(28)30-13-15-6-4-3-5-7-15/h3-12,14,19H,13H2,1-2H3,(H,23,28)/t14-,19-/m0/s1.
What are the key properties of methyl (2S,3S)-3-[4-(4-chlorophenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate?
methyl (2S,3S)-3-[4-(4-chlorophenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 428.88 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[4-(4-chlorophenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 102137469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).