(3S)-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-3-[3-(4-methoxyphenyl)propylamino]-4-oxobutanoic acid

C24H30N2O6 — CID 69118364

IUPAC(3S)-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-3-[3-(4-methoxyphenyl)propylamino]-4-oxobutanoic acid
SMILESCOC(=O)C(C)Nc1ccccc1C(=O)[C@H](CC(=O)O)NCCCc1ccc(OC)cc1
InChIInChI=1S/C24H30N2O6/c1-16(24(30)32-3)26-20-9-5-4-8-19(20)23(29)21(15-22(27)28)25-14-6-7-17-10-12-18(31-2)13-11-17/h4-5,8-13,16,21,25-26H,6-7,14-15H2,1-3H3,(H,27,28)/t16?,21-/m0/s1
InChIKeyZCEPXWRCXJEBPV-MRNPHLECSA-N
MW442.51 g/mol
LogP2.92
Rot. Bonds13

About (3S)-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-3-[3-(4-methoxyphenyl)propylamino]-4-oxobutanoic acid

(3S)-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-3-[3-(4-methoxyphenyl)propylamino]-4-oxobutanoic acid (PubChem CID 69118364) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is (3S)-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-3-[3-(4-methoxyphenyl)propylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-3-[3-(4-methoxyphenyl)propylamino]-4-oxobutanoic acid
PubChem CID69118364
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name(3S)-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-3-[3-(4-methoxyphenyl)propylamino]-4-oxobutanoic acid
SMILESCOC(=O)C(C)Nc1ccccc1C(=O)[C@H](CC(=O)O)NCCCc1ccc(OC)cc1
InChIInChI=1S/C24H30N2O6/c1-16(24(30)32-3)26-20-9-5-4-8-19(20)23(29)21(15-22(27)28)25-14-6-7-17-10-12-18(31-2)13-11-17/h4-5,8-13,16,21,25-26H,6-7,14-15H2,1-3H3,(H,27,28)/t16?,21-/m0/s1
InChIKeyZCEPXWRCXJEBPV-MRNPHLECSA-N
XLogP2.92
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-3-[3-(4-methoxyphenyl)propylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-3-[3-(4-methoxyphenyl)propylamino]-4-oxobutanoic acid (CID 69118364) is (3S)-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-3-[3-(4-methoxyphenyl)propylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-3-[3-(4-methoxyphenyl)propylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-3-[3-(4-methoxyphenyl)propylamino]-4-oxobutanoic acid is COC(=O)C(C)Nc1ccccc1C(=O)[C@H](CC(=O)O)NCCCc1ccc(OC)cc1.
What is the InChIKey of (3S)-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-3-[3-(4-methoxyphenyl)propylamino]-4-oxobutanoic acid?
The InChIKey is ZCEPXWRCXJEBPV-MRNPHLECSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-16(24(30)32-3)26-20-9-5-4-8-19(20)23(29)21(15-22(27)28)25-14-6-7-17-10-12-18(31-2)13-11-17/h4-5,8-13,16,21,25-26H,6-7,14-15H2,1-3H3,(H,27,28)/t16?,21-/m0/s1.
What are the key properties of (3S)-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-3-[3-(4-methoxyphenyl)propylamino]-4-oxobutanoic acid?
(3S)-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-3-[3-(4-methoxyphenyl)propylamino]-4-oxobutanoic acid has a molecular weight of 442.51 g/mol, XLogP of 2.92, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-3-[3-(4-methoxyphenyl)propylamino]-4-oxobutanoic acid is sourced from PubChem (CID 69118364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).