ethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate

C14H20N2O3 — CID 104877641

IUPACethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)N[C@@H](C)c1ccccc1C
InChIInChI=1S/C14H20N2O3/c1-4-19-14(18)12(15)13(17)16-10(3)11-8-6-5-7-9(11)2/h5-8,10,12H,4,15H2,1-3H3,(H,16,17)/t10-,12?/m0/s1
InChIKeyHVCNDOZFDRHPHK-NUHJPDEHSA-N
MW264.32 g/mol
LogP1.06
Rot. Bonds5

About ethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate

ethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate (PubChem CID 104877641) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate
PubChem CID104877641
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Nameethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)N[C@@H](C)c1ccccc1C
InChIInChI=1S/C14H20N2O3/c1-4-19-14(18)12(15)13(17)16-10(3)11-8-6-5-7-9(11)2/h5-8,10,12H,4,15H2,1-3H3,(H,16,17)/t10-,12?/m0/s1
InChIKeyHVCNDOZFDRHPHK-NUHJPDEHSA-N
XLogP1.06
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate
CID 104877608
2-amino-3-methoxy-N-[1-(2-methylphenyl)ethyl]propanamide;hydrochloride
CID 120983404
2-(aminomethyl)-N-[(1R)-1-(2-methylphenyl)ethyl]pentanamide
CID 81374264
2-methoxy-N-[1-(2-methylphenyl)ethyl]propanamide
CID 112685603
2-amino-N-[1-(2-methylphenyl)ethyl]butanediamide
CID 61259896
2-amino-4-methoxy-N-[(1R)-1-(2-methylphenyl)ethyl]butanamide
CID 81380450
(2R)-2-amino-N-[(1S)-1-(2-methylphenyl)ethyl]-4-methylsulfanylbutanamide
CID 104908821
methyl N-[1-(2-methylphenyl)ethyl]carbamate
CID 112683657
3-amino-N-[(1R)-1-(2-methylphenyl)ethyl]-2-phenylpropanamide
CID 81363517
3-amino-N-[(1S)-1-(2-methylphenyl)ethyl]propanamide
CID 81380300
2-(aminomethyl)-4,4-dimethyl-N-[(1S)-1-(2-methylphenyl)ethyl]pentanamide
CID 107472507
2-[2-(aminomethyl)phenyl]-N-[1-(2-methylphenyl)ethyl]acetamide
CID 81312311

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate (CID 104877641) is ethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate is CCOC(=O)C(N)C(=O)N[C@@H](C)c1ccccc1C.
What is the InChIKey of ethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate?
The InChIKey is HVCNDOZFDRHPHK-NUHJPDEHSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-19-14(18)12(15)13(17)16-10(3)11-8-6-5-7-9(11)2/h5-8,10,12H,4,15H2,1-3H3,(H,16,17)/t10-,12?/m0/s1.
What are the key properties of ethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate?
ethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate has a molecular weight of 264.32 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate is sourced from PubChem (CID 104877641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).