2-[[2-amino-4-[(4-butylphenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid

C18H27N3O4 — CID 10405541

IUPAC2-[[2-amino-4-[(4-butylphenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid
SMILESCCCCc1ccc(CNC(=O)CC(N)C(=O)NC(C)C(=O)O)cc1
InChIInChI=1S/C18H27N3O4/c1-3-4-5-13-6-8-14(9-7-13)11-20-16(22)10-15(19)17(23)21-12(2)18(24)25/h6-9,12,15H,3-5,10-11,19H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyKPGJPJWPEDAZHD-UHFFFAOYSA-N
MW349.43 g/mol
LogP0.95
Rot. Bonds10

About 2-[[2-amino-4-[(4-butylphenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid

2-[[2-amino-4-[(4-butylphenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 10405541) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[[2-amino-4-[(4-butylphenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-amino-4-[(4-butylphenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid
PubChem CID10405541
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name2-[[2-amino-4-[(4-butylphenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid
SMILESCCCCc1ccc(CNC(=O)CC(N)C(=O)NC(C)C(=O)O)cc1
InChIInChI=1S/C18H27N3O4/c1-3-4-5-13-6-8-14(9-7-13)11-20-16(22)10-15(19)17(23)21-12(2)18(24)25/h6-9,12,15H,3-5,10-11,19H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyKPGJPJWPEDAZHD-UHFFFAOYSA-N
XLogP0.95
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[2-amino-4-[(4-butylphenyl)methylamino]-4-oxobutanoyl]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

(2R)-2-[[2-amino-4-[(4-fluorophenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid
CID 10403175
3-amino-4-oxo-4-[(4-propylphenyl)methylamino]butanoic acid
CID 115181300
(2S)-2-[[(3S)-3-amino-4-oxo-4-[[4-(trifluoromethyl)phenyl]methylamino]butanoyl]amino]propanoic acid
CID 11394327
(4-butylphenyl)methylcarbamic acid
CID 22507604
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]propanoic acid
CID 104984248
2-amino-N-butan-2-yl-4-(4-butylphenyl)butanamide
CID 174416857
(2S)-2-(2-aminohexanoylamino)propanoic acid
CID 51063258
(2S)-2-amino-3-[4-[(3-methylbutanoylamino)methyl]phenyl]propanoic acid
CID 58987527
(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]propanoic acid
CID 90161880
3-amino-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid
CID 22824551
(2S)-2-[[(2S)-2-amino-6-(3-phenylpropanoylamino)hexanoyl]amino]propanoic acid
CID 11233376
(2R)-2-[[(4S)-4-amino-5-(benzylamino)-5-oxopentanoyl]amino]propanoic acid
CID 11381255

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-4-[(4-butylphenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-amino-4-[(4-butylphenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid (CID 10405541) is 2-[[2-amino-4-[(4-butylphenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-amino-4-[(4-butylphenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-amino-4-[(4-butylphenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid is CCCCc1ccc(CNC(=O)CC(N)C(=O)NC(C)C(=O)O)cc1.
What is the InChIKey of 2-[[2-amino-4-[(4-butylphenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is KPGJPJWPEDAZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-3-4-5-13-6-8-14(9-7-13)11-20-16(22)10-15(19)17(23)21-12(2)18(24)25/h6-9,12,15H,3-5,10-11,19H2,1-2H3,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 2-[[2-amino-4-[(4-butylphenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid?
2-[[2-amino-4-[(4-butylphenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 349.43 g/mol, XLogP of 0.95, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-4-[(4-butylphenyl)methylamino]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 10405541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).