2-methylpropyl (2S)-2-[(4-phenylbenzoyl)amino]-3-(1,2,4-triazol-1-yl)propanoate

C22H24N4O3 — CID 134133123

IUPAC2-methylpropyl (2S)-2-[(4-phenylbenzoyl)amino]-3-(1,2,4-triazol-1-yl)propanoate
SMILESCC(C)COC(=O)[C@H](Cn1cncn1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H24N4O3/c1-16(2)13-29-22(28)20(12-26-15-23-14-24-26)25-21(27)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,14-16,20H,12-13H2,1-2H3,(H,25,27)/t20-/m0/s1
InChIKeyRZFUYZBHHOTDQD-FQEVSTJZSA-N
MW392.46 g/mol
LogP2.94
Rot. Bonds8

About 2-methylpropyl (2S)-2-[(4-phenylbenzoyl)amino]-3-(1,2,4-triazol-1-yl)propanoate

2-methylpropyl (2S)-2-[(4-phenylbenzoyl)amino]-3-(1,2,4-triazol-1-yl)propanoate (PubChem CID 134133123) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-methylpropyl (2S)-2-[(4-phenylbenzoyl)amino]-3-(1,2,4-triazol-1-yl)propanoate.

Molecular Properties

Compound Name2-methylpropyl (2S)-2-[(4-phenylbenzoyl)amino]-3-(1,2,4-triazol-1-yl)propanoate
PubChem CID134133123
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name2-methylpropyl (2S)-2-[(4-phenylbenzoyl)amino]-3-(1,2,4-triazol-1-yl)propanoate
SMILESCC(C)COC(=O)[C@H](Cn1cncn1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H24N4O3/c1-16(2)13-29-22(28)20(12-26-15-23-14-24-26)25-21(27)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,14-16,20H,12-13H2,1-2H3,(H,25,27)/t20-/m0/s1
InChIKeyRZFUYZBHHOTDQD-FQEVSTJZSA-N
XLogP2.94
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-2-[(4-phenylbenzoyl)amino]-3-(1,2,4-triazol-1-yl)propanoate?
The IUPAC name of 2-methylpropyl (2S)-2-[(4-phenylbenzoyl)amino]-3-(1,2,4-triazol-1-yl)propanoate (CID 134133123) is 2-methylpropyl (2S)-2-[(4-phenylbenzoyl)amino]-3-(1,2,4-triazol-1-yl)propanoate.
What is the SMILES notation for 2-methylpropyl (2S)-2-[(4-phenylbenzoyl)amino]-3-(1,2,4-triazol-1-yl)propanoate?
The canonical SMILES for 2-methylpropyl (2S)-2-[(4-phenylbenzoyl)amino]-3-(1,2,4-triazol-1-yl)propanoate is CC(C)COC(=O)[C@H](Cn1cncn1)NC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-methylpropyl (2S)-2-[(4-phenylbenzoyl)amino]-3-(1,2,4-triazol-1-yl)propanoate?
The InChIKey is RZFUYZBHHOTDQD-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-16(2)13-29-22(28)20(12-26-15-23-14-24-26)25-21(27)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,14-16,20H,12-13H2,1-2H3,(H,25,27)/t20-/m0/s1.
What are the key properties of 2-methylpropyl (2S)-2-[(4-phenylbenzoyl)amino]-3-(1,2,4-triazol-1-yl)propanoate?
2-methylpropyl (2S)-2-[(4-phenylbenzoyl)amino]-3-(1,2,4-triazol-1-yl)propanoate has a molecular weight of 392.46 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-2-[(4-phenylbenzoyl)amino]-3-(1,2,4-triazol-1-yl)propanoate is sourced from PubChem (CID 134133123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).