methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate

C19H30N2O4 — CID 171550382

IUPACmethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate
SMILESCOC(=O)C(CCCc1ccccc1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O4/c1-19(2,3)25-18(23)21-14-13-20-16(17(22)24-4)12-8-11-15-9-6-5-7-10-15/h5-7,9-10,16,20H,8,11-14H2,1-4H3,(H,21,23)
InChIKeyFDRDIJLTCSTXAR-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.67
Rot. Bonds9

About methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate

methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate (PubChem CID 171550382) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate
PubChem CID171550382
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Namemethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate
SMILESCOC(=O)C(CCCc1ccccc1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O4/c1-19(2,3)25-18(23)21-14-13-20-16(17(22)24-4)12-8-11-15-9-6-5-7-10-15/h5-7,9-10,16,20H,8,11-14H2,1-4H3,(H,21,23)
InChIKeyFDRDIJLTCSTXAR-UHFFFAOYSA-N
XLogP2.67
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]pentanoate
CID 59750554
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate
CID 134231665
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
tert-butyl N-(2-hydroxy-5-phenylpentyl)carbamate
CID 90776674
methyl 2-(3-phenylpropylamino)hexanoate
CID 113341951
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl 2-(2-phenylethylamino)hexanoate
CID 103868302
2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-5-phenylpentanoic acid
CID 174469456
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate?
The IUPAC name of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate (CID 171550382) is methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate.
What is the SMILES notation for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate?
The canonical SMILES for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate is COC(=O)C(CCCc1ccccc1)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate?
The InChIKey is FDRDIJLTCSTXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-19(2,3)25-18(23)21-14-13-20-16(17(22)24-4)12-8-11-15-9-6-5-7-10-15/h5-7,9-10,16,20H,8,11-14H2,1-4H3,(H,21,23).
What are the key properties of methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate?
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate has a molecular weight of 350.46 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate is sourced from PubChem (CID 171550382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).