3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid

C23H29N3O7 — CID 67439971

IUPAC3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H18N2O5.C9H11NO2/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18;10-8(9(11)12)6-7-4-2-1-3-5-7/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18);1-5,8H,6,10H2,(H,11,12)/t;8-/m.0/s1
InChIKeyXJRCWWIGRUJIBT-WDBKTSHHSA-N
MW459.50 g/mol
LogP0.33
Rot. Bonds10

About 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid

3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid (PubChem CID 67439971) has the molecular formula C23H29N3O7 and a molecular weight of 459.50 g/mol. Its IUPAC name is 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
PubChem CID67439971
Molecular FormulaC23H29N3O7
Molecular Weight459.50 g/mol
Exact Mass459.20
IUPAC Name3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O.N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H18N2O5.C9H11NO2/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18;10-8(9(11)12)6-7-4-2-1-3-5-7/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18);1-5,8H,6,10H2,(H,11,12)/t;8-/m.0/s1
InChIKeyXJRCWWIGRUJIBT-WDBKTSHHSA-N
XLogP0.33
TPSA182.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
CID 88626910
CID 88626910
sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride
CID 173090168
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;propan-1-ol
CID 174893220
methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride
CID 20849865
(3S)-3-amino-4-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4-oxobutanoic acid
CID 141169457
(3S)-3-amino-4-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
CID 70635840
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxypropanoate
CID 11425598

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid?
The IUPAC name of 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid (CID 67439971) is 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid.
What is the SMILES notation for 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid?
The canonical SMILES for 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid is COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid?
The InChIKey is XJRCWWIGRUJIBT-WDBKTSHHSA-N. The full InChI is InChI=1S/C14H18N2O5.C9H11NO2/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18;10-8(9(11)12)6-7-4-2-1-3-5-7/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18);1-5,8H,6,10H2,(H,11,12)/t;8-/m.0/s1.
What are the key properties of 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid?
3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid has a molecular weight of 459.50 g/mol, XLogP of 0.33, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid is sourced from PubChem (CID 67439971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).