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

C24H28N2O4 — CID 101373145

IUPACmethyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NCC#CCN[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C24H28N2O4/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/h3-8,11-14,21-22,25-26H,15-18H2,1-2H3/t21-,22-/m0/s1
InChIKeyHCLFDUPECAMIKO-VXKWHMMOSA-N
MW408.50 g/mol
LogP1.74
Rot. Bonds10

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

methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate (PubChem CID 101373145) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
PubChem CID101373145
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Namemethyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NCC#CCN[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C24H28N2O4/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/h3-8,11-14,21-22,25-26H,15-18H2,1-2H3/t21-,22-/m0/s1
InChIKeyHCLFDUPECAMIKO-VXKWHMMOSA-N
XLogP1.74
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 70091345
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
methyl 2-methyl-3-phenylpropanoate
CID 11105919
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl 2-formamido-3-phenylpropanoate
CID 595529
methyl (2S)-3-phenyl-2-(phosphorosoamino)propanoate
CID 174369868
methyl 2-(2-azidoethylamino)-3-phenylpropanoate
CID 66190227
methyl 3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 60680037
methyl (2S)-3-phenyl-2-(thiophen-2-ylmethylamino)propanoate
CID 59107325
(2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid
CID 101045533
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate (CID 101373145) is methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NCC#CCN[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate?
The InChIKey is HCLFDUPECAMIKO-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H28N2O4/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/h3-8,11-14,21-22,25-26H,15-18H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate?
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate has a molecular weight of 408.50 g/mol, XLogP of 1.74, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate is sourced from PubChem (CID 101373145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).