ethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate

C23H35N3O7 — CID 18032481

IUPACethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1ccccc1)N(CC)C(=O)C(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H35N3O7/c1-6-26(21(30)17(15-27)25-22(31)33-23(3,4)5)19(16-11-9-8-10-12-16)20(29)24-14-13-18(28)32-7-2/h8-12,17,19,27H,6-7,13-15H2,1-5H3,(H,24,29)(H,25,31)
InChIKeyAOXXRBZPPXROPQ-UHFFFAOYSA-N
MW465.55 g/mol
LogP1.53
Rot. Bonds11

About ethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate

ethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate (PubChem CID 18032481) has the molecular formula C23H35N3O7 and a molecular weight of 465.55 g/mol. Its IUPAC name is ethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate
PubChem CID18032481
Molecular FormulaC23H35N3O7
Molecular Weight465.55 g/mol
Exact Mass465.25
IUPAC Nameethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(c1ccccc1)N(CC)C(=O)C(CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H35N3O7/c1-6-26(21(30)17(15-27)25-22(31)33-23(3,4)5)19(16-11-9-8-10-12-16)20(29)24-14-13-18(28)32-7-2/h8-12,17,19,27H,6-7,13-15H2,1-5H3,(H,24,29)(H,25,31)
InChIKeyAOXXRBZPPXROPQ-UHFFFAOYSA-N
XLogP1.53
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-ethylphenyl)acetyl]amino]propanoate
CID 18032631
ethyl 3-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-(5-methylhexan-2-yl)amino]-2-phenylacetyl]amino]propanoate
CID 18037041
ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-phenylacetyl]amino]propanoate
CID 18015381
ethyl 3-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-2-phenylacetyl]amino]propanoate
CID 18214198
ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18055326
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-prop-2-enylamino]-2-phenylacetyl]amino]propanoate
CID 18050436
ethyl 3-[[2-[ethyl-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-(3-methylphenyl)acetyl]amino]propanoate
CID 18043926
ethyl 3-[[2-[butyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18035676
ethyl 3-[[2-(4-ethylphenyl)-2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propylamino]acetyl]amino]propanoate
CID 18034341
ethyl 3-[[2-[ethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-hydroxyphenyl)acetyl]amino]propanoate
CID 18055356
ethyl 3-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-ethylamino]-2-(4-ethylphenyl)acetyl]amino]propanoate
CID 18049731
ethyl 3-[[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-propan-2-ylamino]-2-(4-methylphenyl)acetyl]amino]propanoate
CID 18034536

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate (CID 18032481) is ethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(c1ccccc1)N(CC)C(=O)C(CO)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate?
The InChIKey is AOXXRBZPPXROPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O7/c1-6-26(21(30)17(15-27)25-22(31)33-23(3,4)5)19(16-11-9-8-10-12-16)20(29)24-14-13-18(28)32-7-2/h8-12,17,19,27H,6-7,13-15H2,1-5H3,(H,24,29)(H,25,31).
What are the key properties of ethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate?
ethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate has a molecular weight of 465.55 g/mol, XLogP of 1.53, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[ethyl-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylacetyl]amino]propanoate is sourced from PubChem (CID 18032481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).