methyl 2-(phenylmethoxycarbonylamino)-4-(1,2,4-triazol-1-yl)butanoate

C15H18N4O4 — CID 135375250

IUPACmethyl 2-(phenylmethoxycarbonylamino)-4-(1,2,4-triazol-1-yl)butanoate
SMILESCOC(=O)C(CCn1cncn1)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H18N4O4/c1-22-14(20)13(7-8-19-11-16-10-17-19)18-15(21)23-9-12-5-3-2-4-6-12/h2-6,10-11,13H,7-9H2,1H3,(H,18,21)
InChIKeyAYHKFKIKJFMSLQ-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.14
Rot. Bonds7

About methyl 2-(phenylmethoxycarbonylamino)-4-(1,2,4-triazol-1-yl)butanoate

methyl 2-(phenylmethoxycarbonylamino)-4-(1,2,4-triazol-1-yl)butanoate (PubChem CID 135375250) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is methyl 2-(phenylmethoxycarbonylamino)-4-(1,2,4-triazol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(phenylmethoxycarbonylamino)-4-(1,2,4-triazol-1-yl)butanoate
PubChem CID135375250
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Namemethyl 2-(phenylmethoxycarbonylamino)-4-(1,2,4-triazol-1-yl)butanoate
SMILESCOC(=O)C(CCn1cncn1)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H18N4O4/c1-22-14(20)13(7-8-19-11-16-10-17-19)18-15(21)23-9-12-5-3-2-4-6-12/h2-6,10-11,13H,7-9H2,1H3,(H,18,21)
InChIKeyAYHKFKIKJFMSLQ-UHFFFAOYSA-N
XLogP1.14
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-hydroxy-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 166446758
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate
CID 14112976
methyl 4-methylsulfinyl-2-(phenylmethoxycarbonylamino)butanoate
CID 13247012
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387
7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate
CID 12045550
methyl (2R)-6-oxo-2-(phenylmethoxycarbonylamino)hexanoate
CID 11426371
methyl 5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]tetrazole-2-carboxylate
CID 139752997

Frequently Asked Questions

What is the IUPAC name of methyl 2-(phenylmethoxycarbonylamino)-4-(1,2,4-triazol-1-yl)butanoate?
The IUPAC name of methyl 2-(phenylmethoxycarbonylamino)-4-(1,2,4-triazol-1-yl)butanoate (CID 135375250) is methyl 2-(phenylmethoxycarbonylamino)-4-(1,2,4-triazol-1-yl)butanoate.
What is the SMILES notation for methyl 2-(phenylmethoxycarbonylamino)-4-(1,2,4-triazol-1-yl)butanoate?
The canonical SMILES for methyl 2-(phenylmethoxycarbonylamino)-4-(1,2,4-triazol-1-yl)butanoate is COC(=O)C(CCn1cncn1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-(phenylmethoxycarbonylamino)-4-(1,2,4-triazol-1-yl)butanoate?
The InChIKey is AYHKFKIKJFMSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-22-14(20)13(7-8-19-11-16-10-17-19)18-15(21)23-9-12-5-3-2-4-6-12/h2-6,10-11,13H,7-9H2,1H3,(H,18,21).
What are the key properties of methyl 2-(phenylmethoxycarbonylamino)-4-(1,2,4-triazol-1-yl)butanoate?
methyl 2-(phenylmethoxycarbonylamino)-4-(1,2,4-triazol-1-yl)butanoate has a molecular weight of 318.33 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(phenylmethoxycarbonylamino)-4-(1,2,4-triazol-1-yl)butanoate is sourced from PubChem (CID 135375250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).