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

C23H30N4O7 — CID 70541154

IUPAC(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(N)=O)cc1.COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C14H18N2O5.C9H12N2O2/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18;1-2-13-8-5-3-7(4-6-8)11-9(10)12/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18);3-6H,2H2,1H3,(H3,10,11,12)/t10-,11-;/m0./s1
InChIKeyFAQAWNOFFCMOJL-ACMTZBLWSA-N
MW474.51 g/mol
LogP1.26
Rot. Bonds10

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

(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;(4-ethoxyphenyl)urea (PubChem CID 70541154) has the molecular formula C23H30N4O7 and a molecular weight of 474.51 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;(4-ethoxyphenyl)urea.

Molecular Properties

Compound Name(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;(4-ethoxyphenyl)urea
PubChem CID70541154
Molecular FormulaC23H30N4O7
Molecular Weight474.51 g/mol
Exact Mass474.21
IUPAC Name(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(N)=O)cc1.COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O
InChIInChI=1S/C14H18N2O5.C9H12N2O2/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18;1-2-13-8-5-3-7(4-6-8)11-9(10)12/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18);3-6H,2H2,1H3,(H3,10,11,12)/t10-,11-;/m0./s1
InChIKeyFAQAWNOFFCMOJL-ACMTZBLWSA-N
XLogP1.26
TPSA183.07 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 51.26
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
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;propan-1-ol
CID 174893220
3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 67439971
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride
CID 20849865
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
(3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 12011940
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 67578288
(3S)-3-amino-4-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
CID 70635840

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;(4-ethoxyphenyl)urea?
The IUPAC name of (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;(4-ethoxyphenyl)urea (CID 70541154) is (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;(4-ethoxyphenyl)urea.
What is the SMILES notation for (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;(4-ethoxyphenyl)urea?
The canonical SMILES for (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;(4-ethoxyphenyl)urea is CCOc1ccc(NC(N)=O)cc1.COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;(4-ethoxyphenyl)urea?
The InChIKey is FAQAWNOFFCMOJL-ACMTZBLWSA-N. The full InChI is InChI=1S/C14H18N2O5.C9H12N2O2/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18;1-2-13-8-5-3-7(4-6-8)11-9(10)12/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18);3-6H,2H2,1H3,(H3,10,11,12)/t10-,11-;/m0./s1.
What are the key properties of (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;(4-ethoxyphenyl)urea?
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;(4-ethoxyphenyl)urea has a molecular weight of 474.51 g/mol, XLogP of 1.26, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;(4-ethoxyphenyl)urea is sourced from PubChem (CID 70541154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).