ethyl 2-[[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]benzoyl]amino]propanoate

C18H27N3O4 — CID 119806775

IUPACethyl 2-[[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]benzoyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C18H27N3O4/c1-6-25-17(24)11(2)20-15(22)12-7-9-13(10-8-12)21-16(23)14(19)18(3,4)5/h7-11,14H,6,19H2,1-5H3,(H,20,22)(H,21,23)/t11?,14-/m1/s1
InChIKeyDFPWJULORQYWQK-SBXXRYSUSA-N
MW349.43 g/mol
LogP1.68
Rot. Bonds6

About ethyl 2-[[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]benzoyl]amino]propanoate

ethyl 2-[[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]benzoyl]amino]propanoate (PubChem CID 119806775) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 2-[[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]benzoyl]amino]propanoate
PubChem CID119806775
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nameethyl 2-[[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]benzoyl]amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C18H27N3O4/c1-6-25-17(24)11(2)20-15(22)12-7-9-13(10-8-12)21-16(23)14(19)18(3,4)5/h7-11,14H,6,19H2,1-5H3,(H,20,22)(H,21,23)/t11?,14-/m1/s1
InChIKeyDFPWJULORQYWQK-SBXXRYSUSA-N
XLogP1.68
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
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-3,3-dimethylbutanoyl]amino]benzoyl]amino]propanoate with MolForge

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Related Compounds

4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N-propan-2-ylbenzamide
CID 61179042
ethyl 2-[[4-[[(2S)-2-amino-4-methylpentanoyl]amino]benzoyl]amino]propanoate
CID 119806799
ethyl 2-[[4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]benzoyl]amino]propanoate
CID 119806767
2-amino-3,3-dimethyl-N-[4-(propanoylamino)phenyl]butanamide
CID 76887665
ethyl 2-[(4-bromobenzoyl)amino]propanoate
CID 19166830
ethyl 2-[[4-[3-(2-aminophenyl)propanoylamino]benzoyl]amino]propanoate;hydrochloride
CID 120611424
4-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-N-cyclopropylbenzamide
CID 103928702
4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride
CID 119684182
4-[(2-amino-3,3-dimethylbutanoyl)amino]-N-cyclopropylbenzamide
CID 76887468
(2S)-2-amino-3,3-dimethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]butanamide
CID 119704534
ethyl 2-[[4-[1-bromo-2-[tert-butyl(dimethyl)silyl]oxyethyl]benzoyl]amino]propanoate
CID 67483090
methyl N-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]phenyl]carbamate
CID 61179916

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]benzoyl]amino]propanoate?
The IUPAC name of ethyl 2-[[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]benzoyl]amino]propanoate (CID 119806775) is ethyl 2-[[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]benzoyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]benzoyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]benzoyl]amino]propanoate is CCOC(=O)C(C)NC(=O)c1ccc(NC(=O)[C@@H](N)C(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]benzoyl]amino]propanoate?
The InChIKey is DFPWJULORQYWQK-SBXXRYSUSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-6-25-17(24)11(2)20-15(22)12-7-9-13(10-8-12)21-16(23)14(19)18(3,4)5/h7-11,14H,6,19H2,1-5H3,(H,20,22)(H,21,23)/t11?,14-/m1/s1.
What are the key properties of ethyl 2-[[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]benzoyl]amino]propanoate?
ethyl 2-[[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]benzoyl]amino]propanoate has a molecular weight of 349.43 g/mol, XLogP of 1.68, 6 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-3,3-dimethylbutanoyl]amino]benzoyl]amino]propanoate is sourced from PubChem (CID 119806775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).