3-[4-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid

C22H25N7O5 — CID 20667005

IUPAC3-[4-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid
SMILESCC(C)OC(=O)NC(Cc1ccc(NC(=O)c2cccc(Nc3n[nH]c(N)n3)c2)cc1)C(=O)O
InChIInChI=1S/C22H25N7O5/c1-12(2)34-22(33)26-17(19(31)32)10-13-6-8-15(9-7-13)24-18(30)14-4-3-5-16(11-14)25-21-27-20(23)28-29-21/h3-9,11-12,17H,10H2,1-2H3,(H,24,30)(H,26,33)(H,31,32)(H4,23,25,27,28,29)
InChIKeyOSYMXIYDCPGBMD-UHFFFAOYSA-N
MW467.49 g/mol
LogP2.51
Rot. Bonds9

About 3-[4-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid

3-[4-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid (PubChem CID 20667005) has the molecular formula C22H25N7O5 and a molecular weight of 467.49 g/mol. Its IUPAC name is 3-[4-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid
PubChem CID20667005
Molecular FormulaC22H25N7O5
Molecular Weight467.49 g/mol
Exact Mass467.19
IUPAC Name3-[4-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid
SMILESCC(C)OC(=O)NC(Cc1ccc(NC(=O)c2cccc(Nc3n[nH]c(N)n3)c2)cc1)C(=O)O
InChIInChI=1S/C22H25N7O5/c1-12(2)34-22(33)26-17(19(31)32)10-13-6-8-15(9-7-13)24-18(30)14-4-3-5-16(11-14)25-21-27-20(23)28-29-21/h3-9,11-12,17H,10H2,1-2H3,(H,24,30)(H,26,33)(H,31,32)(H4,23,25,27,28,29)
InChIKeyOSYMXIYDCPGBMD-UHFFFAOYSA-N
XLogP2.51
TPSA184.35 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 52.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 3-[4-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-acetamido-3-[4-[[3-(aminomethylamino)benzoyl]amino]phenyl]propanoic acid
CID 70098725
(2S)-3-[3-chloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid
CID 57472155
(2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58794987
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid
CID 70071196
propan-2-yl N-[1-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]benzoyl]amino]phenyl]propan-2-yl]carbamate
CID 135723165
2-[[3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzoyl]amino]-3-phenylpropanoic acid
CID 108808375
(2S)-2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70071604
N-[4-(2-amino-2-oxoethyl)phenyl]-3-(pyrimidin-2-ylamino)benzamide
CID 31861938
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 70069599
(2R)-3-[4-(4-benzamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 137460121
2-benzamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 21191418
(2S)-2-[[3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]benzoyl]amino]-3-phenylpropanoic acid
CID 164618237

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid?
The IUPAC name of 3-[4-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid (CID 20667005) is 3-[4-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[4-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[4-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid is CC(C)OC(=O)NC(Cc1ccc(NC(=O)c2cccc(Nc3n[nH]c(N)n3)c2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid?
The InChIKey is OSYMXIYDCPGBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O5/c1-12(2)34-22(33)26-17(19(31)32)10-13-6-8-15(9-7-13)24-18(30)14-4-3-5-16(11-14)25-21-27-20(23)28-29-21/h3-9,11-12,17H,10H2,1-2H3,(H,24,30)(H,26,33)(H,31,32)(H4,23,25,27,28,29).
What are the key properties of 3-[4-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid?
3-[4-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid has a molecular weight of 467.49 g/mol, XLogP of 2.51, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid is sourced from PubChem (CID 20667005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).