2-[[3-(cyclopropylamino)-3-oxopropyl]-phenylmethoxycarbonylamino]acetic acid;2-[[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]methyl]butanoic acid

C33H43N3O11 — CID 158690985

IUPAC2-[[3-(cyclopropylamino)-3-oxopropyl]-phenylmethoxycarbonylamino]acetic acid;2-[[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]methyl]butanoic acid
SMILESCCOC(=O)CN(CC(CC)C(=O)O)C(=O)OCc1ccccc1.O=C(O)CN(CCC(=O)NC1CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO6.C16H20N2O5/c1-3-14(16(20)21)10-18(11-15(19)23-4-2)17(22)24-12-13-8-6-5-7-9-13;19-14(17-13-6-7-13)8-9-18(10-15(20)21)16(22)23-11-12-4-2-1-3-5-12/h5-9,14H,3-4,10-12H2,1-2H3,(H,20,21);1-5,13H,6-11H2,(H,17,19)(H,20,21)
InChIKeyIGIOKKZHQXGTRS-UHFFFAOYSA-N
MW657.72 g/mol
LogP3.68
Rot. Bonds17

About 2-[[3-(cyclopropylamino)-3-oxopropyl]-phenylmethoxycarbonylamino]acetic acid;2-[[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]methyl]butanoic acid

2-[[3-(cyclopropylamino)-3-oxopropyl]-phenylmethoxycarbonylamino]acetic acid;2-[[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]methyl]butanoic acid (PubChem CID 158690985) has the molecular formula C33H43N3O11 and a molecular weight of 657.72 g/mol. Its IUPAC name is 2-[[3-(cyclopropylamino)-3-oxopropyl]-phenylmethoxycarbonylamino]acetic acid;2-[[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[3-(cyclopropylamino)-3-oxopropyl]-phenylmethoxycarbonylamino]acetic acid;2-[[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]methyl]butanoic acid
PubChem CID158690985
Molecular FormulaC33H43N3O11
Molecular Weight657.72 g/mol
Exact Mass657.29
IUPAC Name2-[[3-(cyclopropylamino)-3-oxopropyl]-phenylmethoxycarbonylamino]acetic acid;2-[[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]methyl]butanoic acid
SMILESCCOC(=O)CN(CC(CC)C(=O)O)C(=O)OCc1ccccc1.O=C(O)CN(CCC(=O)NC1CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO6.C16H20N2O5/c1-3-14(16(20)21)10-18(11-15(19)23-4-2)17(22)24-12-13-8-6-5-7-9-13;19-14(17-13-6-7-13)8-9-18(10-15(20)21)16(22)23-11-12-4-2-1-3-5-12/h5-9,14H,3-4,10-12H2,1-2H3,(H,20,21);1-5,13H,6-11H2,(H,17,19)(H,20,21)
InChIKeyIGIOKKZHQXGTRS-UHFFFAOYSA-N
XLogP3.68
TPSA189.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.72
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[[3-(cyclopropylamino)-3-oxopropyl]-phenylmethoxycarbonylamino]acetic acid;2-[[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]methyl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-cyclohexyl-3-hydroxypropyl)-phenylmethoxycarbonylamino]acetic acid
CID 23045682
ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate
CID 87488046
ethyl 2-[2-[(1,3-dioxoisoindol-2-yl)amino]ethyl-phenylmethoxycarbonylamino]acetate
CID 68557343
2-[methyl-[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
CID 66563958
4-[benzyl-(2-ethoxy-2-oxoethyl)amino]-2-ethylbutanoic acid
CID 175214762
benzyl N-[4-[(2-aminoacetyl)amino]cyclohexyl]-N-methylcarbamate
CID 66566678
ethyl 2-[[3-(cyclohexylamino)-3-oxopropyl]-propan-2-ylamino]acetate
CID 62028525
ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate
CID 89387456
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate
CID 22727258
ethyl 2-[[3-(cyclohexylamino)-3-oxopropyl]-ethylamino]acetate
CID 62026563
4-[3-[acetyl(benzyl)amino]propanoylamino]cyclohexane-1-carboxylic acid
CID 119229266
benzyl (2S)-5-(cyclopropylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 155726369

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyclopropylamino)-3-oxopropyl]-phenylmethoxycarbonylamino]acetic acid;2-[[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]methyl]butanoic acid?
The IUPAC name of 2-[[3-(cyclopropylamino)-3-oxopropyl]-phenylmethoxycarbonylamino]acetic acid;2-[[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]methyl]butanoic acid (CID 158690985) is 2-[[3-(cyclopropylamino)-3-oxopropyl]-phenylmethoxycarbonylamino]acetic acid;2-[[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[3-(cyclopropylamino)-3-oxopropyl]-phenylmethoxycarbonylamino]acetic acid;2-[[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[3-(cyclopropylamino)-3-oxopropyl]-phenylmethoxycarbonylamino]acetic acid;2-[[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]methyl]butanoic acid is CCOC(=O)CN(CC(CC)C(=O)O)C(=O)OCc1ccccc1.O=C(O)CN(CCC(=O)NC1CC1)C(=O)OCc1ccccc1.
What is the InChIKey of 2-[[3-(cyclopropylamino)-3-oxopropyl]-phenylmethoxycarbonylamino]acetic acid;2-[[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]methyl]butanoic acid?
The InChIKey is IGIOKKZHQXGTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6.C16H20N2O5/c1-3-14(16(20)21)10-18(11-15(19)23-4-2)17(22)24-12-13-8-6-5-7-9-13;19-14(17-13-6-7-13)8-9-18(10-15(20)21)16(22)23-11-12-4-2-1-3-5-12/h5-9,14H,3-4,10-12H2,1-2H3,(H,20,21);1-5,13H,6-11H2,(H,17,19)(H,20,21).
What are the key properties of 2-[[3-(cyclopropylamino)-3-oxopropyl]-phenylmethoxycarbonylamino]acetic acid;2-[[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]methyl]butanoic acid?
2-[[3-(cyclopropylamino)-3-oxopropyl]-phenylmethoxycarbonylamino]acetic acid;2-[[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]methyl]butanoic acid has a molecular weight of 657.72 g/mol, XLogP of 3.68, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyclopropylamino)-3-oxopropyl]-phenylmethoxycarbonylamino]acetic acid;2-[[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]methyl]butanoic acid is sourced from PubChem (CID 158690985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).