methyl (2S)-2-[[(2S)-2-(methylamino)-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoyl]amino]-3-phenylpropanoate

C23H29N3O4 — CID 10716568

IUPACmethyl (2S)-2-[[(2S)-2-(methylamino)-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoyl]amino]-3-phenylpropanoate
SMILESCN[C@@H](CC(=O)N[C@H](C)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C23H29N3O4/c1-16(18-12-8-5-9-13-18)25-21(27)15-19(24-2)22(28)26-20(23(29)30-3)14-17-10-6-4-7-11-17/h4-13,16,19-20,24H,14-15H2,1-3H3,(H,25,27)(H,26,28)/t16-,19+,20+/m1/s1
InChIKeyVHENPAUSJOSFMK-UXPWSPDFSA-N
MW411.50 g/mol
LogP1.74
Rot. Bonds10

About methyl (2S)-2-[[(2S)-2-(methylamino)-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-2-(methylamino)-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoyl]amino]-3-phenylpropanoate (PubChem CID 10716568) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-(methylamino)-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-(methylamino)-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoyl]amino]-3-phenylpropanoate
PubChem CID10716568
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Namemethyl (2S)-2-[[(2S)-2-(methylamino)-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoyl]amino]-3-phenylpropanoate
SMILESCN[C@@H](CC(=O)N[C@H](C)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C23H29N3O4/c1-16(18-12-8-5-9-13-18)25-21(27)15-19(24-2)22(28)26-20(23(29)30-3)14-17-10-6-4-7-11-17/h4-13,16,19-20,24H,14-15H2,1-3H3,(H,25,27)(H,26,28)/t16-,19+,20+/m1/s1
InChIKeyVHENPAUSJOSFMK-UXPWSPDFSA-N
XLogP1.74
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 70568445
methyl (2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-methyl-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 159611704
(3S)-3-[[(2R,3S)-2-amino-3-hydroxybutanoyl]amino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 14151466
benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 26791006
methyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 11140872
3-amino-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 6850716
CID 88626910
CID 88626910
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-(methylamino)-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-(methylamino)-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoyl]amino]-3-phenylpropanoate (CID 10716568) is methyl (2S)-2-[[(2S)-2-(methylamino)-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-(methylamino)-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-(methylamino)-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoyl]amino]-3-phenylpropanoate is CN[C@@H](CC(=O)N[C@H](C)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-(methylamino)-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoyl]amino]-3-phenylpropanoate?
The InChIKey is VHENPAUSJOSFMK-UXPWSPDFSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-16(18-12-8-5-9-13-18)25-21(27)15-19(24-2)22(28)26-20(23(29)30-3)14-17-10-6-4-7-11-17/h4-13,16,19-20,24H,14-15H2,1-3H3,(H,25,27)(H,26,28)/t16-,19+,20+/m1/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-(methylamino)-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(2S)-2-(methylamino)-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoyl]amino]-3-phenylpropanoate has a molecular weight of 411.50 g/mol, XLogP of 1.74, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-(methylamino)-4-oxo-4-[[(1R)-1-phenylethyl]amino]butanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10716568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).