ethyl 3-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]propanoate

C29H39N3O7 — CID 18214198

IUPACethyl 3-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1ccccc1)N(CCO)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H39N3O7/c1-5-38-24(34)16-17-30-26(35)25(22-14-10-7-11-15-22)32(18-19-33)27(36)23(20-21-12-8-6-9-13-21)31-28(37)39-29(2,3)4/h6-15,23,25,33H,5,16-20H2,1-4H3,(H,30,35)(H,31,37)
InChIKeyVUZFFSKWQXJGLI-UHFFFAOYSA-N
MW541.65 g/mol
LogP2.75
Rot. Bonds13

About ethyl 3-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]propanoate

ethyl 3-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]propanoate (PubChem CID 18214198) has the molecular formula C29H39N3O7 and a molecular weight of 541.65 g/mol. Its IUPAC name is ethyl 3-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]propanoate
PubChem CID18214198
Molecular FormulaC29H39N3O7
Molecular Weight541.65 g/mol
Exact Mass541.28
IUPAC Nameethyl 3-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1ccccc1)N(CCO)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H39N3O7/c1-5-38-24(34)16-17-30-26(35)25(22-14-10-7-11-15-22)32(18-19-33)27(36)23(20-21-12-8-6-9-13-21)31-28(37)39-29(2,3)4/h6-15,23,25,33H,5,16-20H2,1-4H3,(H,30,35)(H,31,37)
InChIKeyVUZFFSKWQXJGLI-UHFFFAOYSA-N
XLogP2.75
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]propanoate with MolForge

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Related Compounds

ethyl 3-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-pentylamino]-2-phenylacetyl]amino]propanoate
CID 18216478
ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18217108
ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18217093
ethyl 3-[[2-[hexyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18217123
ethyl 3-[[2-(3,4-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-octylamino]acetyl]amino]propanoate
CID 18218128
ethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate
CID 18032481
ethyl 3-[[2-(3,5-dimethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate
CID 18213793
ethyl 3-[[2-(4-ethylphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate
CID 18213778
ethyl 3-[[2-(3-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-prop-2-enylamino]acetyl]amino]propanoate
CID 18213703
tert-butyl N-[1-[[2-(butylamino)-1-(4-ethylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214337
ethyl 3-[[2-(3,4-dimethylphenyl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]propanoate
CID 18212713
methyl 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-propylamino]-2-phenylacetyl]amino]acetate
CID 18214484

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]propanoate (CID 18214198) is ethyl 3-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccccc1)N(CCO)C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]propanoate?
The InChIKey is VUZFFSKWQXJGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O7/c1-5-38-24(34)16-17-30-26(35)25(22-14-10-7-11-15-22)32(18-19-33)27(36)23(20-21-12-8-6-9-13-21)31-28(37)39-29(2,3)4/h6-15,23,25,33H,5,16-20H2,1-4H3,(H,30,35)(H,31,37).
What are the key properties of ethyl 3-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]propanoate?
ethyl 3-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]propanoate has a molecular weight of 541.65 g/mol, XLogP of 2.75, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]propanoate is sourced from PubChem (CID 18214198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).