(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid

C20H24ClNO4 — CID 99123787

IUPAC(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid
SMILESCOc1cc(CN[C@H](C(=O)O)C(C)C)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C20H24ClNO4/c1-13(2)19(20(23)24)22-11-15-6-9-17(18(10-15)25-3)26-12-14-4-7-16(21)8-5-14/h4-10,13,19,22H,11-12H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKeyJDWPRUSOKLCEAY-IBGZPJMESA-N
MW377.87 g/mol
LogP4.13
Rot. Bonds9

About (2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid

(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid (PubChem CID 99123787) has the molecular formula C20H24ClNO4 and a molecular weight of 377.87 g/mol. Its IUPAC name is (2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid
PubChem CID99123787
Molecular FormulaC20H24ClNO4
Molecular Weight377.87 g/mol
Exact Mass377.14
IUPAC Name(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid
SMILESCOc1cc(CN[C@H](C(=O)O)C(C)C)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C20H24ClNO4/c1-13(2)19(20(23)24)22-11-15-6-9-17(18(10-15)25-3)26-12-14-4-7-16(21)8-5-14/h4-10,13,19,22H,11-12H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKeyJDWPRUSOKLCEAY-IBGZPJMESA-N
XLogP4.13
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66527690
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17291372
2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid
CID 82364254
4-[[4-[(4-chloroanilino)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 3588361
(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid
CID 120510529
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211095
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796449
2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66527254
2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 81145005
2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66535246
(2S)-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine
CID 40726642
(2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid
CID 120510449

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid (CID 99123787) is (2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid is COc1cc(CN[C@H](C(=O)O)C(C)C)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid?
The InChIKey is JDWPRUSOKLCEAY-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24ClNO4/c1-13(2)19(20(23)24)22-11-15-6-9-17(18(10-15)25-3)26-12-14-4-7-16(21)8-5-14/h4-10,13,19,22H,11-12H2,1-3H3,(H,23,24)/t19-/m0/s1.
What are the key properties of (2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid?
(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid has a molecular weight of 377.87 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 99123787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).