methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate

C24H30N2O4 — CID 15499312

IUPACmethyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC/C=C/CN[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C24H30N2O4/c1-29-23(27)21(17-19-11-5-3-6-12-19)25-15-9-10-16-26-22(24(28)30-2)18-20-13-7-4-8-14-20/h3-14,21-22,25-26H,15-18H2,1-2H3/b10-9+/t21-,22-/m0/s1
InChIKeyRMALXAZZIUBXHY-UPYVZJKUSA-N
MW410.51 g/mol
LogP2.29
Rot. Bonds12

About methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate (PubChem CID 15499312) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
PubChem CID15499312
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Namemethyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC/C=C/CN[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C24H30N2O4/c1-29-23(27)21(17-19-11-5-3-6-12-19)25-15-9-10-16-26-22(24(28)30-2)18-20-13-7-4-8-14-20/h3-14,21-22,25-26H,15-18H2,1-2H3/b10-9+/t21-,22-/m0/s1
InChIKeyRMALXAZZIUBXHY-UPYVZJKUSA-N
XLogP2.29
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 101163774
2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
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methyl 2-formamido-3-phenylpropanoate
CID 595529
(E)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]but-2-enoic acid
CID 22850511
ethyl 3-phenyl-2-(prop-2-enylamino)propanoate
CID 55063338
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2S)-3-phenyl-2-(phosphorosoamino)propanoate
CID 174369868
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl 3-phenyl-2-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 141372630
methyl 3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 60680037
methyl 3-phenyl-2-(prop-2-enylcarbamoylamino)propanoate
CID 4255047

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate (CID 15499312) is methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC/C=C/CN[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate?
The InChIKey is RMALXAZZIUBXHY-UPYVZJKUSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-29-23(27)21(17-19-11-5-3-6-12-19)25-15-9-10-16-26-22(24(28)30-2)18-20-13-7-4-8-14-20/h3-14,21-22,25-26H,15-18H2,1-2H3/b10-9+/t21-,22-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate has a molecular weight of 410.51 g/mol, XLogP of 2.29, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 15499312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).