ethyl 2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]benzoyl]amino]propanoate

C18H27N3O4 — CID 119806799

IUPACethyl 2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]benzoyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1ccc(NC(=O)[C@@H](N)CC(C)C)cc1
InChIInChI=1S/C18H27N3O4/c1-5-25-18(24)12(4)20-16(22)13-6-8-14(9-7-13)21-17(23)15(19)10-11(2)3/h6-9,11-12,15H,5,10,19H2,1-4H3,(H,20,22)(H,21,23)/t12?,15-/m0/s1
InChIKeyYQWCIEGMWLZVBE-CVRLYYSRSA-N
MW349.43 g/mol
LogP1.68
Rot. Bonds8

About ethyl 2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]benzoyl]amino]propanoate

ethyl 2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]benzoyl]amino]propanoate (PubChem CID 119806799) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]benzoyl]amino]propanoate
PubChem CID119806799
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nameethyl 2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]benzoyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1ccc(NC(=O)[C@@H](N)CC(C)C)cc1
InChIInChI=1S/C18H27N3O4/c1-5-25-18(24)12(4)20-16(22)13-6-8-14(9-7-13)21-17(23)15(19)10-11(2)3/h6-9,11-12,15H,5,10,19H2,1-4H3,(H,20,22)(H,21,23)/t12?,15-/m0/s1
InChIKeyYQWCIEGMWLZVBE-CVRLYYSRSA-N
XLogP1.68
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]benzoyl]amino]propanoate 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

ethyl 2-[[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]benzoyl]amino]propanoate
CID 119806775
ethyl 2-[[4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]benzoyl]amino]propanoate
CID 119806767
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-ethylbenzamide;hydrochloride
CID 119714147
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-phenylbenzamide
CID 119756457
ethyl 2-[(4-bromobenzoyl)amino]propanoate
CID 19166830
2-amino-4-methyl-N-(4-propoxyphenyl)pentanamide
CID 62329193
ethyl 2-[[4-[3-(2-aminophenyl)propanoylamino]benzoyl]amino]propanoate;hydrochloride
CID 120611424
2-amino-N-(4-hydroxyphenyl)-4-methylpentanamide
CID 22768242
ethyl 4-(2-aminobutanoylamino)benzoate
CID 61252115
2-amino-4-methyl-N-(4-propan-2-ylphenyl)pentanamide
CID 24696711
4-[2-[4-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]ethynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58343019
ethyl 2-[[4-(2-methylpropoxy)benzoyl]amino]propanoate
CID 61343512

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]benzoyl]amino]propanoate?
The IUPAC name of ethyl 2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]benzoyl]amino]propanoate (CID 119806799) is ethyl 2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]benzoyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]benzoyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]benzoyl]amino]propanoate is CCOC(=O)C(C)NC(=O)c1ccc(NC(=O)[C@@H](N)CC(C)C)cc1.
What is the InChIKey of ethyl 2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]benzoyl]amino]propanoate?
The InChIKey is YQWCIEGMWLZVBE-CVRLYYSRSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-5-25-18(24)12(4)20-16(22)13-6-8-14(9-7-13)21-17(23)15(19)10-11(2)3/h6-9,11-12,15H,5,10,19H2,1-4H3,(H,20,22)(H,21,23)/t12?,15-/m0/s1.
What are the key properties of ethyl 2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]benzoyl]amino]propanoate?
ethyl 2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]benzoyl]amino]propanoate has a molecular weight of 349.43 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]benzoyl]amino]propanoate is sourced from PubChem (CID 119806799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).