3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid

C19H26N2O7 — CID 141381989

IUPAC3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
SMILESCCCCOC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C19H26N2O7/c1-3-4-10-28-19(26)21-14(12-16(22)23)17(24)20-15(18(25)27-2)11-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3,(H,20,24)(H,21,26)(H,22,23)
InChIKeyUGYVEKOQFQODES-UHFFFAOYSA-N
MW394.42 g/mol
LogP1.26
Rot. Bonds11

About 3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid

3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid (PubChem CID 141381989) has the molecular formula C19H26N2O7 and a molecular weight of 394.42 g/mol. Its IUPAC name is 3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
PubChem CID141381989
Molecular FormulaC19H26N2O7
Molecular Weight394.42 g/mol
Exact Mass394.17
IUPAC Name3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
SMILESCCCCOC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C19H26N2O7/c1-3-4-10-28-19(26)21-14(12-16(22)23)17(24)20-15(18(25)27-2)11-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3,(H,20,24)(H,21,26)(H,22,23)
InChIKeyUGYVEKOQFQODES-UHFFFAOYSA-N
XLogP1.26
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 70253873
benzyl (3R)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 26791006
methyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 3679515
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
6-amino-2-[[2-[[2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 21120613
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
benzyl (3R)-3-(butoxycarbonylamino)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoate
CID 54211161
butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54291526
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 3531744

Frequently Asked Questions

What is the IUPAC name of 3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid (CID 141381989) is 3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid is CCCCOC(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC.
What is the InChIKey of 3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is UGYVEKOQFQODES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O7/c1-3-4-10-28-19(26)21-14(12-16(22)23)17(24)20-15(18(25)27-2)11-13-8-6-5-7-9-13/h5-9,14-15H,3-4,10-12H2,1-2H3,(H,20,24)(H,21,26)(H,22,23).
What are the key properties of 3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid?
3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 394.42 g/mol, XLogP of 1.26, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 141381989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).