methyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-phenylbutanoate

C19H28N2O4 — CID 95308682

IUPACmethyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-phenylbutanoate
SMILESCC[C@@](NC(=O)CCNC(=O)C(C)(C)C)(C(=O)OC)c1ccccc1
InChIInChI=1S/C19H28N2O4/c1-6-19(17(24)25-5,14-10-8-7-9-11-14)21-15(22)12-13-20-16(23)18(2,3)4/h7-11H,6,12-13H2,1-5H3,(H,20,23)(H,21,22)/t19-/m0/s1
InChIKeyCHZUBSXUPRSUBX-IBGZPJMESA-N
MW348.44 g/mol
LogP2.13
Rot. Bonds7

About methyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-phenylbutanoate

methyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-phenylbutanoate (PubChem CID 95308682) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is methyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-phenylbutanoate
PubChem CID95308682
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Namemethyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-phenylbutanoate
SMILESCC[C@@](NC(=O)CCNC(=O)C(C)(C)C)(C(=O)OC)c1ccccc1
InChIInChI=1S/C19H28N2O4/c1-6-19(17(24)25-5,14-10-8-7-9-11-14)21-15(22)12-13-20-16(23)18(2,3)4/h7-11H,6,12-13H2,1-5H3,(H,20,23)(H,21,22)/t19-/m0/s1
InChIKeyCHZUBSXUPRSUBX-IBGZPJMESA-N
XLogP2.13
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]butanoic acid
CID 120977675
methyl 2-phenyl-2-(propan-2-ylamino)butanoate
CID 60786838
2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-methylbutanoic acid
CID 79792553
N-[2-[(2-amino-2-phenylpropanoyl)amino]ethyl]-2,2-dimethylpropanamide
CID 120591033
methyl (2R)-2-(cyclobutanecarbonylamino)-2-phenylbutanoate
CID 95304784
2-(4-ethoxybutanoylamino)-2-phenylbutanoic acid
CID 119201999
methyl 2-methyl-2-phenylbutanoate
CID 562613
N-[3-[[(4-ethoxyphenyl)-phenylmethyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55675013
N-[3-[2-(ethoxymethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 86821848
2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-phenylbutanoic acid
CID 119202071
N-[3-[(3-hydroxy-2-methylbutan-2-yl)amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 115884650
2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-methylpentanoic acid
CID 43618799

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-phenylbutanoate?
The IUPAC name of methyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-phenylbutanoate (CID 95308682) is methyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-phenylbutanoate.
What is the SMILES notation for methyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-phenylbutanoate?
The canonical SMILES for methyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-phenylbutanoate is CC[C@@](NC(=O)CCNC(=O)C(C)(C)C)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-phenylbutanoate?
The InChIKey is CHZUBSXUPRSUBX-IBGZPJMESA-N. The full InChI is InChI=1S/C19H28N2O4/c1-6-19(17(24)25-5,14-10-8-7-9-11-14)21-15(22)12-13-20-16(23)18(2,3)4/h7-11H,6,12-13H2,1-5H3,(H,20,23)(H,21,22)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-phenylbutanoate?
methyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-phenylbutanoate has a molecular weight of 348.44 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(2,2-dimethylpropanoylamino)propanoylamino]-2-phenylbutanoate is sourced from PubChem (CID 95308682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).