methyl (2S)-2-[[2-[(4-cyanobenzoyl)-methylamino]-2-methylpropanoyl]amino]-3-phenylpropanoate

C23H25N3O4 — CID 101039218

IUPACmethyl (2S)-2-[[2-[(4-cyanobenzoyl)-methylamino]-2-methylpropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)N(C)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C23H25N3O4/c1-23(2,26(3)20(27)18-12-10-17(15-24)11-13-18)22(29)25-19(21(28)30-4)14-16-8-6-5-7-9-16/h5-13,19H,14H2,1-4H3,(H,25,29)/t19-/m0/s1
InChIKeyNUEHMPIUJRXGKA-IBGZPJMESA-N
MW407.47 g/mol
LogP2.31
Rot. Bonds7

About methyl (2S)-2-[[2-[(4-cyanobenzoyl)-methylamino]-2-methylpropanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2-[(4-cyanobenzoyl)-methylamino]-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 101039218) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(4-cyanobenzoyl)-methylamino]-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(4-cyanobenzoyl)-methylamino]-2-methylpropanoyl]amino]-3-phenylpropanoate
PubChem CID101039218
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Namemethyl (2S)-2-[[2-[(4-cyanobenzoyl)-methylamino]-2-methylpropanoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)N(C)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C23H25N3O4/c1-23(2,26(3)20(27)18-12-10-17(15-24)11-13-18)22(29)25-19(21(28)30-4)14-16-8-6-5-7-9-16/h5-13,19H,14H2,1-4H3,(H,25,29)/t19-/m0/s1
InChIKeyNUEHMPIUJRXGKA-IBGZPJMESA-N
XLogP2.31
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[2-[(4-cyanobenzoyl)-methylamino]-2-methylpropanoyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

ethyl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylpentadecanoyl]amino]-3-phenylpropanoate
CID 10817205
methyl (2S)-2-[[4-(dimethylamino)benzoyl]amino]-3-phenylpropanoate
CID 27228197
propan-2-yl (2S)-2-[[3-[(4-cyanobenzoyl)amino]-2,2-dimethylnonanoyl]amino]-3-phenylpropanoate
CID 10625780
methyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
CID 57214197
4-cyano-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]benzamide
CID 101492596
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
N,N-dimethylacetamide;ethane;methyl 2-acetamido-3-phenylpropanoate
CID 91577350
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-phenylpropanoate
CID 56827988
methyl (2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methylcarbamoylamino]-3-phenylpropanoate
CID 102396620
tert-butyl N-[(1R)-1-(4-cyanophenyl)-2-phenylethyl]carbamate
CID 102141553

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(4-cyanobenzoyl)-methylamino]-2-methylpropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-[(4-cyanobenzoyl)-methylamino]-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 101039218) is methyl (2S)-2-[[2-[(4-cyanobenzoyl)-methylamino]-2-methylpropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[(4-cyanobenzoyl)-methylamino]-2-methylpropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-[(4-cyanobenzoyl)-methylamino]-2-methylpropanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)N(C)C(=O)c1ccc(C#N)cc1.
What is the InChIKey of methyl (2S)-2-[[2-[(4-cyanobenzoyl)-methylamino]-2-methylpropanoyl]amino]-3-phenylpropanoate?
The InChIKey is NUEHMPIUJRXGKA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N3O4/c1-23(2,26(3)20(27)18-12-10-17(15-24)11-13-18)22(29)25-19(21(28)30-4)14-16-8-6-5-7-9-16/h5-13,19H,14H2,1-4H3,(H,25,29)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[(4-cyanobenzoyl)-methylamino]-2-methylpropanoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2-[(4-cyanobenzoyl)-methylamino]-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 407.47 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(4-cyanobenzoyl)-methylamino]-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 101039218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).