methyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopentanoate

C20H28N2O6 — CID 102351829

IUPACmethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopentanoate
SMILESCOC(=O)CC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O6/c1-20(2,3)28-19(26)22-16(12-14-8-6-5-7-9-14)18(25)21-11-10-15(23)13-17(24)27-4/h5-9,16H,10-13H2,1-4H3,(H,21,25)(H,22,26)/t16-/m0/s1
InChIKeyGUOSIFQEWSNUMM-INIZCTEOSA-N
MW392.45 g/mol
LogP1.76
Rot. Bonds9

About methyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopentanoate

methyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopentanoate (PubChem CID 102351829) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is methyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopentanoate
PubChem CID102351829
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Namemethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopentanoate
SMILESCOC(=O)CC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O6/c1-20(2,3)28-19(26)22-16(12-14-8-6-5-7-9-14)18(25)21-11-10-15(23)13-17(24)27-4/h5-9,16H,10-13H2,1-4H3,(H,21,25)(H,22,26)/t16-/m0/s1
InChIKeyGUOSIFQEWSNUMM-INIZCTEOSA-N
XLogP1.76
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hex-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102207573
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 7127595
tert-butyl N-[1-(2,2-dimethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 86207838
5-O-benzyl 1-O-methyl (2R)-2-[3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioate
CID 10578952
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
tert-butyl N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 155559004
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopentanoate?
The IUPAC name of methyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopentanoate (CID 102351829) is methyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopentanoate.
What is the SMILES notation for methyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopentanoate?
The canonical SMILES for methyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopentanoate is COC(=O)CC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopentanoate?
The InChIKey is GUOSIFQEWSNUMM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-20(2,3)28-19(26)22-16(12-14-8-6-5-7-9-14)18(25)21-11-10-15(23)13-17(24)27-4/h5-9,16H,10-13H2,1-4H3,(H,21,25)(H,22,26)/t16-/m0/s1.
What are the key properties of methyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopentanoate?
methyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopentanoate has a molecular weight of 392.45 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopentanoate is sourced from PubChem (CID 102351829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).