(2S)-2-[5-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,2-dihydrotriazol-3-yl]propanoic acid

C17H24N4O4 — CID 118184276

IUPAC(2S)-2-[5-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,2-dihydrotriazol-3-yl]propanoic acid
SMILESCC(C)C(NC(=O)OCc1ccccc1)C1=CN([C@@H](C)C(=O)O)NN1
InChIInChI=1S/C17H24N4O4/c1-11(2)15(14-9-21(20-19-14)12(3)16(22)23)18-17(24)25-10-13-7-5-4-6-8-13/h4-9,11-12,15,19-20H,10H2,1-3H3,(H,18,24)(H,22,23)/t12-,15?/m0/s1
InChIKeyOOVMMGRWYSQNOT-SFVWDYPZSA-N
MW348.40 g/mol
LogP1.58
Rot. Bonds7

About (2S)-2-[5-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,2-dihydrotriazol-3-yl]propanoic acid

(2S)-2-[5-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,2-dihydrotriazol-3-yl]propanoic acid (PubChem CID 118184276) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2S)-2-[5-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,2-dihydrotriazol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,2-dihydrotriazol-3-yl]propanoic acid
PubChem CID118184276
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name(2S)-2-[5-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,2-dihydrotriazol-3-yl]propanoic acid
SMILESCC(C)C(NC(=O)OCc1ccccc1)C1=CN([C@@H](C)C(=O)O)NN1
InChIInChI=1S/C17H24N4O4/c1-11(2)15(14-9-21(20-19-14)12(3)16(22)23)18-17(24)25-10-13-7-5-4-6-8-13/h4-9,11-12,15,19-20H,10H2,1-3H3,(H,18,24)(H,22,23)/t12-,15?/m0/s1
InChIKeyOOVMMGRWYSQNOT-SFVWDYPZSA-N
XLogP1.58
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[(1S)-1-(3-methyl-1,2-dihydrotriazol-5-yl)-2-phenylethyl]carbamate
CID 144870794
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
S-phenyl 2-(phenylmethoxycarbonylamino)propanethioate
CID 100973313
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid
CID 21325852
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
benzyl N-[(1S)-1-(1H-imidazol-5-yl)ethyl]carbamate
CID 102036199
2-[5-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-2-yl]propanoic acid
CID 118184175
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
benzyl N-[(3S)-1-amino-4-methyl-1-oxopentan-3-yl]carbamate
CID 54429154

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,2-dihydrotriazol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-[5-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,2-dihydrotriazol-3-yl]propanoic acid (CID 118184276) is (2S)-2-[5-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,2-dihydrotriazol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[5-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,2-dihydrotriazol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-[5-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,2-dihydrotriazol-3-yl]propanoic acid is CC(C)C(NC(=O)OCc1ccccc1)C1=CN([C@@H](C)C(=O)O)NN1.
What is the InChIKey of (2S)-2-[5-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,2-dihydrotriazol-3-yl]propanoic acid?
The InChIKey is OOVMMGRWYSQNOT-SFVWDYPZSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-11(2)15(14-9-21(20-19-14)12(3)16(22)23)18-17(24)25-10-13-7-5-4-6-8-13/h4-9,11-12,15,19-20H,10H2,1-3H3,(H,18,24)(H,22,23)/t12-,15?/m0/s1.
What are the key properties of (2S)-2-[5-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,2-dihydrotriazol-3-yl]propanoic acid?
(2S)-2-[5-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,2-dihydrotriazol-3-yl]propanoic acid has a molecular weight of 348.40 g/mol, XLogP of 1.58, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,2-dihydrotriazol-3-yl]propanoic acid is sourced from PubChem (CID 118184276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).