ethyl 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylpropanoate

C17H26N2O3 — CID 119805478

IUPACethyl 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylpropanoate
SMILESCCOC(=O)C(CNC(=O)[C@@H](N)CC(C)C)c1ccccc1
InChIInChI=1S/C17H26N2O3/c1-4-22-17(21)14(13-8-6-5-7-9-13)11-19-16(20)15(18)10-12(2)3/h5-9,12,14-15H,4,10-11,18H2,1-3H3,(H,19,20)/t14?,15-/m0/s1
InChIKeyCWFQXDCZZGGWBC-LOACHALJSA-N
MW306.41 g/mol
LogP1.82
Rot. Bonds8

About ethyl 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylpropanoate

ethyl 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylpropanoate (PubChem CID 119805478) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is ethyl 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylpropanoate
PubChem CID119805478
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nameethyl 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylpropanoate
SMILESCCOC(=O)C(CNC(=O)[C@@H](N)CC(C)C)c1ccccc1
InChIInChI=1S/C17H26N2O3/c1-4-22-17(21)14(13-8-6-5-7-9-13)11-19-16(20)15(18)10-12(2)3/h5-9,12,14-15H,4,10-11,18H2,1-3H3,(H,19,20)/t14?,15-/m0/s1
InChIKeyCWFQXDCZZGGWBC-LOACHALJSA-N
XLogP1.82
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(2-amino-3-methoxypropanoyl)amino]-2-phenylpropanoate
CID 120990918
(2S)-2-amino-N-(2-methoxy-2-phenylethyl)-4-methylpentanamide;hydrochloride
CID 119703944
3-[[(2S)-2-aminohexanoyl]amino]-2-phenylpropanoic acid
CID 107145420
2-amino-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpentanamide
CID 107863311
2-amino-N-(2-methoxy-2-phenylethyl)pentanamide
CID 119278905
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
ethyl 2-phenylbutanoate;sulfane
CID 174662373
(2S)-2-amino-4-methyl-N-(1-phenylethyl)pentanamide;hydrochloride
CID 119669721
2-amino-4-methyl-N-(2-phenylsulfanylethyl)pentanamide
CID 54881057
ethyl 3-(4-methylanilino)-2-phenylpropanoate
CID 3694385
4-methyl-2-[(2-phenylpentanoylamino)methyl]pentanoic acid
CID 119253008
(2S)-2-amino-N-[2-(2-ethoxyphenyl)ethyl]-4-methylpentanamide
CID 119772916

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylpropanoate?
The IUPAC name of ethyl 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylpropanoate (CID 119805478) is ethyl 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylpropanoate.
What is the SMILES notation for ethyl 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylpropanoate?
The canonical SMILES for ethyl 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylpropanoate is CCOC(=O)C(CNC(=O)[C@@H](N)CC(C)C)c1ccccc1.
What is the InChIKey of ethyl 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylpropanoate?
The InChIKey is CWFQXDCZZGGWBC-LOACHALJSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-4-22-17(21)14(13-8-6-5-7-9-13)11-19-16(20)15(18)10-12(2)3/h5-9,12,14-15H,4,10-11,18H2,1-3H3,(H,19,20)/t14?,15-/m0/s1.
What are the key properties of ethyl 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylpropanoate?
ethyl 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylpropanoate has a molecular weight of 306.41 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-phenylpropanoate is sourced from PubChem (CID 119805478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).