(2S)-3-(4-hydroxyphenyl)-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]propanoic acid

C17H23N5O4 — CID 121499189

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]propanoic acid
SMILESCC(C)n1cnnc1CN(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C17H23N5O4/c1-11(2)22-10-18-20-15(22)9-21(3)17(26)19-14(16(24)25)8-12-4-6-13(23)7-5-12/h4-7,10-11,14,23H,8-9H2,1-3H3,(H,19,26)(H,24,25)/t14-/m0/s1
InChIKeyAXFJBNSCIRCXDY-AWEZNQCLSA-N
MW361.40 g/mol
LogP1.40
Rot. Bonds7

About (2S)-3-(4-hydroxyphenyl)-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]propanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]propanoic acid (PubChem CID 121499189) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]propanoic acid
PubChem CID121499189
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]propanoic acid
SMILESCC(C)n1cnnc1CN(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C17H23N5O4/c1-11(2)22-10-18-20-15(22)9-21(3)17(26)19-14(16(24)25)8-12-4-6-13(23)7-5-12/h4-7,10-11,14,23H,8-9H2,1-3H3,(H,19,26)(H,24,25)/t14-/m0/s1
InChIKeyAXFJBNSCIRCXDY-AWEZNQCLSA-N
XLogP1.40
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-(4-hydroxyphenyl)-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]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)-3-(4-hydroxyphenyl)-2-[[methyl(propyl)carbamoyl]amino]propanoic acid
CID 61196068
(2S)-3-(4-hydroxyphenyl)-2-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]propanoic acid
CID 104868679
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 13017548
(2S)-2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]-3-phenylpropanoic acid
CID 61198806
(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757
2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 171150433
(2S)-2-[(3-amino-2-methylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 55104944
(2R)-3-(4-hydroxyphenyl)-2-[[2-methyl-3-(methylamino)propanoyl]amino]propanoic acid
CID 103870739
(2R)-3-(4-hydroxyphenyl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870731
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 65227624

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]propanoic acid (CID 121499189) is (2S)-3-(4-hydroxyphenyl)-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]propanoic acid is CC(C)n1cnnc1CN(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]propanoic acid?
The InChIKey is AXFJBNSCIRCXDY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N5O4/c1-11(2)22-10-18-20-15(22)9-21(3)17(26)19-14(16(24)25)8-12-4-6-13(23)7-5-12/h4-7,10-11,14,23H,8-9H2,1-3H3,(H,19,26)(H,24,25)/t14-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]propanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]propanoic acid has a molecular weight of 361.40 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 121499189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).