methyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate

C13H18N2O3 — CID 10586770

IUPACmethyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate
SMILESCCc1ccc(C(=O)N[C@@H](CN)C(=O)OC)cc1
InChIInChI=1S/C13H18N2O3/c1-3-9-4-6-10(7-5-9)12(16)15-11(8-14)13(17)18-2/h4-7,11H,3,8,14H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyLKMULVXZKYLWCR-NSHDSACASA-N
MW250.30 g/mol
LogP0.48
Rot. Bonds5

About methyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate

methyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate (PubChem CID 10586770) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate
PubChem CID10586770
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate
SMILESCCc1ccc(C(=O)N[C@@H](CN)C(=O)OC)cc1
InChIInChI=1S/C13H18N2O3/c1-3-9-4-6-10(7-5-9)12(16)15-11(8-14)13(17)18-2/h4-7,11H,3,8,14H2,1-2H3,(H,15,16)/t11-/m0/s1
InChIKeyLKMULVXZKYLWCR-NSHDSACASA-N
XLogP0.48
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate
CID 43407091
methyl (2S)-3-amino-2-[[4-(4-ethylphenyl)benzoyl]amino]butanoate
CID 59829940
2-[(4-ethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81077077
methyl (2S)-3-amino-2-[(4-amino-3-chlorobenzoyl)amino]propanoate
CID 68641791
N-(1-amino-1-oxopropan-2-yl)-4-ethylbenzamide
CID 134045614
(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid
CID 971688
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
N-(1-amino-3-phenylpropan-2-yl)-4-ethylbenzamide
CID 63754694
ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
CID 144758508
N-(1-amino-4-methylpentan-3-yl)-4-ethylbenzamide
CID 106356762
methyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen
CID 145099125
[(2R)-2-benzamido-3-methoxy-3-oxopropyl] benzoate
CID 86334795

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate (CID 10586770) is methyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate is CCc1ccc(C(=O)N[C@@H](CN)C(=O)OC)cc1.
What is the InChIKey of methyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate?
The InChIKey is LKMULVXZKYLWCR-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-9-4-6-10(7-5-9)12(16)15-11(8-14)13(17)18-2/h4-7,11H,3,8,14H2,1-2H3,(H,15,16)/t11-/m0/s1.
What are the key properties of methyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate?
methyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate has a molecular weight of 250.30 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate is sourced from PubChem (CID 10586770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).