(2S)-2-amino-3-[4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;1-(4-aminophenyl)ethanone

C24H25ClN2O4 — CID 70092414

IUPAC(2S)-2-amino-3-[4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;1-(4-aminophenyl)ethanone
SMILESCC(=O)c1ccc(N)cc1.N[C@@H](Cc1ccc(OCc2cccc(Cl)c2)cc1)C(=O)O
InChIInChI=1S/C16H16ClNO3.C8H9NO/c17-13-3-1-2-12(8-13)10-21-14-6-4-11(5-7-14)9-15(18)16(19)20;1-6(10)7-2-4-8(9)5-3-7/h1-8,15H,9-10,18H2,(H,19,20);2-5H,9H2,1H3/t15-;/m0./s1
InChIKeyLMPSFMJHHFRWQE-RSAXXLAASA-N
MW440.93 g/mol
LogP4.34
Rot. Bonds7

About (2S)-2-amino-3-[4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;1-(4-aminophenyl)ethanone

(2S)-2-amino-3-[4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;1-(4-aminophenyl)ethanone (PubChem CID 70092414) has the molecular formula C24H25ClN2O4 and a molecular weight of 440.93 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;1-(4-aminophenyl)ethanone.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;1-(4-aminophenyl)ethanone
PubChem CID70092414
Molecular FormulaC24H25ClN2O4
Molecular Weight440.93 g/mol
Exact Mass440.15
IUPAC Name(2S)-2-amino-3-[4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;1-(4-aminophenyl)ethanone
SMILESCC(=O)c1ccc(N)cc1.N[C@@H](Cc1ccc(OCc2cccc(Cl)c2)cc1)C(=O)O
InChIInChI=1S/C16H16ClNO3.C8H9NO/c17-13-3-1-2-12(8-13)10-21-14-6-4-11(5-7-14)9-15(18)16(19)20;1-6(10)7-2-4-8(9)5-3-7/h1-8,15H,9-10,18H2,(H,19,20);2-5H,9H2,1H3/t15-;/m0./s1
InChIKeyLMPSFMJHHFRWQE-RSAXXLAASA-N
XLogP4.34
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-amino-4-[(3-chlorophenyl)methoxy]phenyl]ethanone
CID 82064162
(2R)-2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 56777094
2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;N,N-diethylethanamine
CID 10166641
2-amino-3-phenylpropanoic acid;chlorobenzene
CID 174438338
1-[4-[[4-[(4-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 10619405
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
(2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid
CID 144552252
4-[4-[(3-chlorophenyl)methoxy]phenyl]butan-2-amine
CID 15059553
2-amino-5-[(3-chlorophenyl)methoxy]benzoic acid
CID 65125909
(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
1-[7-[(3-chlorophenyl)methoxy]-1,5-naphthyridin-3-yl]ethanone
CID 90444039
4-[(3-chlorophenyl)methoxy]-N-methylsulfonylbenzamide
CID 56644738

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;1-(4-aminophenyl)ethanone?
The IUPAC name of (2S)-2-amino-3-[4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;1-(4-aminophenyl)ethanone (CID 70092414) is (2S)-2-amino-3-[4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;1-(4-aminophenyl)ethanone.
What is the SMILES notation for (2S)-2-amino-3-[4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;1-(4-aminophenyl)ethanone?
The canonical SMILES for (2S)-2-amino-3-[4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;1-(4-aminophenyl)ethanone is CC(=O)c1ccc(N)cc1.N[C@@H](Cc1ccc(OCc2cccc(Cl)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;1-(4-aminophenyl)ethanone?
The InChIKey is LMPSFMJHHFRWQE-RSAXXLAASA-N. The full InChI is InChI=1S/C16H16ClNO3.C8H9NO/c17-13-3-1-2-12(8-13)10-21-14-6-4-11(5-7-14)9-15(18)16(19)20;1-6(10)7-2-4-8(9)5-3-7/h1-8,15H,9-10,18H2,(H,19,20);2-5H,9H2,1H3/t15-;/m0./s1.
What are the key properties of (2S)-2-amino-3-[4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;1-(4-aminophenyl)ethanone?
(2S)-2-amino-3-[4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;1-(4-aminophenyl)ethanone has a molecular weight of 440.93 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;1-(4-aminophenyl)ethanone is sourced from PubChem (CID 70092414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).