methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate

C20H28N2O5 — CID 175537152

IUPACmethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate
SMILESCOC(=O)C(CCCNC(=O)OC(C)(C)C)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-19(25)21-14-8-11-16(18(24)26-4)22-17(23)13-12-15-9-6-5-7-10-15/h5-7,9-10,12-13,16H,8,11,14H2,1-4H3,(H,21,25)(H,22,23)
InChIKeyLYJOHYACLRCPHO-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.66
Rot. Bonds8

About methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate

methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate (PubChem CID 175537152) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate.

Molecular Properties

Compound Namemethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate
PubChem CID175537152
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Namemethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate
SMILESCOC(=O)C(CCCNC(=O)OC(C)(C)C)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-19(25)21-14-8-11-16(18(24)26-4)22-17(23)13-12-15-9-6-5-7-10-15/h5-7,9-10,12-13,16H,8,11,14H2,1-4H3,(H,21,25)(H,22,23)
InChIKeyLYJOHYACLRCPHO-UHFFFAOYSA-N
XLogP2.66
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-phenylprop-2-enoylamino)hexanoate
CID 78410683
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl 2-[[(E)-but-2-enoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58348985
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 171482606
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
methyl (2S)-2-[(3-benzhydrylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 59774953
tert-butyl N-(3-phenylprop-2-enoyl)carbamate
CID 123902044
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2R)-2-[[(2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]pentanoate
CID 134347217
5-methoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 81077327

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate?
The IUPAC name of methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate (CID 175537152) is methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate.
What is the SMILES notation for methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate?
The canonical SMILES for methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate is COC(=O)C(CCCNC(=O)OC(C)(C)C)NC(=O)C=Cc1ccccc1.
What is the InChIKey of methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate?
The InChIKey is LYJOHYACLRCPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-20(2,3)27-19(25)21-14-8-11-16(18(24)26-4)22-17(23)13-12-15-9-6-5-7-10-15/h5-7,9-10,12-13,16H,8,11,14H2,1-4H3,(H,21,25)(H,22,23).
What are the key properties of methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate?
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate has a molecular weight of 376.45 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate is sourced from PubChem (CID 175537152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).