methyl 2-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate

C17H25N3O4 — CID 154983145

IUPACmethyl 2-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)N[C@@H](Cc1cccc(C)c1)C(N)=O)C(C)C
InChIInChI=1S/C17H25N3O4/c1-10(2)14(16(22)24-4)20-17(23)19-13(15(18)21)9-12-7-5-6-11(3)8-12/h5-8,10,13-14H,9H2,1-4H3,(H2,18,21)(H2,19,20,23)/t13-,14?/m0/s1
InChIKeyJJRWGJPRFSBZIO-LSLKUGRBSA-N
MW335.40 g/mol
LogP0.89
Rot. Bonds7

About methyl 2-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate

methyl 2-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate (PubChem CID 154983145) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 2-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate
PubChem CID154983145
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Namemethyl 2-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)N[C@@H](Cc1cccc(C)c1)C(N)=O)C(C)C
InChIInChI=1S/C17H25N3O4/c1-10(2)14(16(22)24-4)20-17(23)19-13(15(18)21)9-12-7-5-6-11(3)8-12/h5-8,10,13-14H,9H2,1-4H3,(H2,18,21)(H2,19,20,23)/t13-,14?/m0/s1
InChIKeyJJRWGJPRFSBZIO-LSLKUGRBSA-N
XLogP0.89
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2S)-3-methyl-2-[4-(3-methylphenyl)butan-2-ylamino]butanoate
CID 61171503
methyl 2-[(3-methylphenyl)methylamino]propanoate
CID 60691173
6-formamido-N-[(E)-2-methylhex-4-en-3-yl]hexanamide;methyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-methylbutanoate
CID 145187165
methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 664807
methyl 2-[[(3-amino-2-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride
CID 120500577
methyl 2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride
CID 119320346
methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
CID 2002081
methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride
CID 50988546
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
tert-butyl N-[1-amino-3-(3-methylphenyl)-1-sulfanylidenepropan-2-yl]carbamate
CID 168913128
methyl (2S)-3-methyl-2-[[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamoylamino]butanoate
CID 16680416
methyl 2-[(2,4-dimethylphenyl)carbamoylamino]-3-methylbutanoate
CID 3567135

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate (CID 154983145) is methyl 2-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate is COC(=O)C(NC(=O)N[C@@H](Cc1cccc(C)c1)C(N)=O)C(C)C.
What is the InChIKey of methyl 2-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate?
The InChIKey is JJRWGJPRFSBZIO-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-10(2)14(16(22)24-4)20-17(23)19-13(15(18)21)9-12-7-5-6-11(3)8-12/h5-8,10,13-14H,9H2,1-4H3,(H2,18,21)(H2,19,20,23)/t13-,14?/m0/s1.
What are the key properties of methyl 2-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate?
methyl 2-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate has a molecular weight of 335.40 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-1-amino-3-(3-methylphenyl)-1-oxopropan-2-yl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 154983145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).