methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]propanoate

C21H32N2O5 — CID 97017592

IUPACmethyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]propanoate
SMILESCOC(=O)CCN(C(=O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1)C(C)C
InChIInChI=1S/C21H32N2O5/c1-15(2)23(13-12-19(25)27-6)18(24)14-17(16-10-8-7-9-11-16)22-20(26)28-21(3,4)5/h7-11,15,17H,12-14H2,1-6H3,(H,22,26)/t17-/m0/s1
InChIKeyGAACGZQKCOWPKY-KRWDZBQOSA-N
MW392.50 g/mol
LogP3.44
Rot. Bonds8

About methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]propanoate

methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]propanoate (PubChem CID 97017592) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]propanoate
PubChem CID97017592
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Namemethyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]propanoate
SMILESCOC(=O)CCN(C(=O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1)C(C)C
InChIInChI=1S/C21H32N2O5/c1-15(2)23(13-12-19(25)27-6)18(24)14-17(16-10-8-7-9-11-16)22-20(26)28-21(3,4)5/h7-11,15,17H,12-14H2,1-6H3,(H,22,26)/t17-/m0/s1
InChIKeyGAACGZQKCOWPKY-KRWDZBQOSA-N
XLogP3.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]propanoate with MolForge

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Related Compounds

Melinamide
CID 20054967
Myramistin
CID 72949
2-methylpropyl N-[(S)-{[(1S)-1-({1-[({[(S)-carbamoyl(phenyl)methyl]carbamoyl}methyl)carbamoyl]-1-oxopentan-2-yl}carbamoyl)-3-methylbutyl]carbamoyl}(cyclohexyl)methyl]carbamate
CID 6481513
tert-butyl N-[(1S)-1-[(2-oxoethyl)carbamoyl]-2-phenylethyl]carbamate
CID 11702249
Ethyl 4-[(phenylacetyl)amino]piperidine-1-carboxylate
CID 5127120
Stearamidopropalkonium chloride
CID 3034712
tert-butyl N-[(S)-[(cyanomethyl)carbamoyl](phenyl)methyl]carbamate
CID 11659287
2-methylpropyl N-[(2S)-1-[(2S)-2-({1-[({[(S)-carbamoyl(phenyl)methyl]carbamoyl}methyl)carbamoyl]-1-oxopentan-2-yl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 6481506
tert-butyl N-[(1S)-1-[(2-oxopropyl)carbamoyl]-2-phenylethyl]carbamate
CID 11551502
tert-butyl N-[(1S)-2-[(2S)-2-[(1-{[(benzylcarbamoyl)methyl]carbamoyl}-1-oxopentan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 6481517
[(S)-1-((R)-1-Phenyl-ethylaminooxalyl)-pentyl]-carbamic acid 1-tert-butyl-2,2-dimethyl-propyl ester
CID 44375926
isopropyl N-[(1S)-1-[[(1S)-1-benzyl-2-oxo-2-[[(1S)-1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]butyl]amino]ethyl]carbamoyl]-2-methyl-propyl]carbamate
CID 511067

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]propanoate?
The IUPAC name of methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]propanoate (CID 97017592) is methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]propanoate.
What is the SMILES notation for methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]propanoate?
The canonical SMILES for methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]propanoate is COC(=O)CCN(C(=O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1)C(C)C.
What is the InChIKey of methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]propanoate?
The InChIKey is GAACGZQKCOWPKY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-15(2)23(13-12-19(25)27-6)18(24)14-17(16-10-8-7-9-11-16)22-20(26)28-21(3,4)5/h7-11,15,17H,12-14H2,1-6H3,(H,22,26)/t17-/m0/s1.
What are the key properties of methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]propanoate?
methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]propanoate has a molecular weight of 392.50 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propan-2-ylamino]propanoate is sourced from PubChem (CID 97017592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).