(3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid

C25H31Cl2N3O5 — CID 122587645

IUPAC(3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
SMILESCCN(c1ccc([C@H](COC)CC(=O)O)cc1NC(=O)Nc1ccc(Cl)cc1Cl)C1CCOCC1
InChIInChI=1S/C25H31Cl2N3O5/c1-3-30(19-8-10-35-11-9-19)23-7-4-16(17(15-34-2)13-24(31)32)12-22(23)29-25(33)28-21-6-5-18(26)14-20(21)27/h4-7,12,14,17,19H,3,8-11,13,15H2,1-2H3,(H,31,32)(H2,28,29,33)/t17-/m0/s1
InChIKeyGQDHCTHVSBUHJO-KRWDZBQOSA-N
MW524.45 g/mol
LogP5.85
Rot. Bonds10

About (3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid

(3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid (PubChem CID 122587645) has the molecular formula C25H31Cl2N3O5 and a molecular weight of 524.45 g/mol. Its IUPAC name is (3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
PubChem CID122587645
Molecular FormulaC25H31Cl2N3O5
Molecular Weight524.45 g/mol
Exact Mass523.16
IUPAC Name(3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
SMILESCCN(c1ccc([C@H](COC)CC(=O)O)cc1NC(=O)Nc1ccc(Cl)cc1Cl)C1CCOCC1
InChIInChI=1S/C25H31Cl2N3O5/c1-3-30(19-8-10-35-11-9-19)23-7-4-16(17(15-34-2)13-24(31)32)12-22(23)29-25(33)28-21-6-5-18(26)14-20(21)27/h4-7,12,14,17,19H,3,8-11,13,15H2,1-2H3,(H,31,32)(H2,28,29,33)/t17-/m0/s1
InChIKeyGQDHCTHVSBUHJO-KRWDZBQOSA-N
XLogP5.85
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.45
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[3-[(5-chloropyrimidin-2-yl)amino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586029
3-[3-(4-chloroanilino)-4-[2-methoxyethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586351
3-[4-[ethyl(oxan-4-yl)amino]-3-(4-methylanilino)phenyl]-4-methoxybutanoic acid
CID 122586670
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586072
3-[3-(4-cyano-2-methylanilino)-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587203
3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586897
(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122589826
3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid
CID 122586619
3-[4-[2-methoxyethyl(oxan-4-yl)amino]-3-[(2-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122588133
4-methoxy-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]butanoic acid
CID 122586454
methyl (3R)-3-[3-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-[oxan-4-yl(propyl)amino]phenyl]pentanoate
CID 140744524
(3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122586638

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid?
The IUPAC name of (3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid (CID 122587645) is (3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid.
What is the SMILES notation for (3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid?
The canonical SMILES for (3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid is CCN(c1ccc([C@H](COC)CC(=O)O)cc1NC(=O)Nc1ccc(Cl)cc1Cl)C1CCOCC1.
What is the InChIKey of (3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid?
The InChIKey is GQDHCTHVSBUHJO-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H31Cl2N3O5/c1-3-30(19-8-10-35-11-9-19)23-7-4-16(17(15-34-2)13-24(31)32)12-22(23)29-25(33)28-21-6-5-18(26)14-20(21)27/h4-7,12,14,17,19H,3,8-11,13,15H2,1-2H3,(H,31,32)(H2,28,29,33)/t17-/m0/s1.
What are the key properties of (3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid?
(3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid has a molecular weight of 524.45 g/mol, XLogP of 5.85, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid is sourced from PubChem (CID 122587645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).