(2S)-2-amino-3-[4-[[5-amino-2-(naphthalen-2-ylmethoxy)phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid

C27H24Cl2N2O4 — CID 171481936

IUPAC(2S)-2-amino-3-[4-[[5-amino-2-(naphthalen-2-ylmethoxy)phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid
SMILESNc1ccc(OCc2ccc3ccccc3c2)c(COc2c(Cl)cc(C[C@H](N)C(=O)O)cc2Cl)c1
InChIInChI=1S/C27H24Cl2N2O4/c28-22-10-17(12-24(31)27(32)33)11-23(29)26(22)35-15-20-13-21(30)7-8-25(20)34-14-16-5-6-18-3-1-2-4-19(18)9-16/h1-11,13,24H,12,14-15,30-31H2,(H,32,33)/t24-/m0/s1
InChIKeyWRFOIQQQRVBYGY-DEOSSOPVSA-N
MW511.41 g/mol
LogP5.84
Rot. Bonds9

About (2S)-2-amino-3-[4-[[5-amino-2-(naphthalen-2-ylmethoxy)phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid

(2S)-2-amino-3-[4-[[5-amino-2-(naphthalen-2-ylmethoxy)phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid (PubChem CID 171481936) has the molecular formula C27H24Cl2N2O4 and a molecular weight of 511.41 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[5-amino-2-(naphthalen-2-ylmethoxy)phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[[5-amino-2-(naphthalen-2-ylmethoxy)phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid
PubChem CID171481936
Molecular FormulaC27H24Cl2N2O4
Molecular Weight511.41 g/mol
Exact Mass510.11
IUPAC Name(2S)-2-amino-3-[4-[[5-amino-2-(naphthalen-2-ylmethoxy)phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid
SMILESNc1ccc(OCc2ccc3ccccc3c2)c(COc2c(Cl)cc(C[C@H](N)C(=O)O)cc2Cl)c1
InChIInChI=1S/C27H24Cl2N2O4/c28-22-10-17(12-24(31)27(32)33)11-23(29)26(22)35-15-20-13-21(30)7-8-25(20)34-14-16-5-6-18-3-1-2-4-19(18)9-16/h1-11,13,24H,12,14-15,30-31H2,(H,32,33)/t24-/m0/s1
InChIKeyWRFOIQQQRVBYGY-DEOSSOPVSA-N
XLogP5.84
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.41
LogP ≤ 55.84
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

2-amino-3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid
CID 175541821
2-amino-3-[4-[[5-tert-butyl-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid
CID 175541782
(2S)-2-amino-3-[3,5-dichloro-4-[[5-methoxy-2-[(3-pyridin-3-ylphenyl)methoxy]phenyl]methoxy]phenyl]propanoic acid
CID 171481954
2-amino-3-[3,5-dichloro-4-[[2-[3-(3-cyanophenyl)prop-2-ynoxy]-5-methoxyphenyl]methoxy]phenyl]propanoic acid
CID 175541805
3-[3,5-dibromo-4-(naphthalen-2-ylmethoxy)phenyl]-2-hydroxypropanoic acid
CID 10116680
(2R)-2-amino-3-(5-amino-2-chlorophenyl)propanoic acid
CID 130690220
(2S)-2-amino-3-(3,5-diiodo-4-phenylmethoxyphenyl)propanoic acid
CID 71395160
(2S)-2-amino-3-(4-naphthalen-2-ylphenyl)propanoic acid
CID 66662980
(2S)-2-amino-3-[3-(2-naphthalen-2-ylethoxy)phenyl]propanoic acid
CID 69316412
2-amino-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]propanoic acid
CID 170879962
2-amino-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]propanoic acid
CID 170879741
2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]-3,5-diiodophenyl]propanoic acid
CID 22035602

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[5-amino-2-(naphthalen-2-ylmethoxy)phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[[5-amino-2-(naphthalen-2-ylmethoxy)phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid (CID 171481936) is (2S)-2-amino-3-[4-[[5-amino-2-(naphthalen-2-ylmethoxy)phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[[5-amino-2-(naphthalen-2-ylmethoxy)phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[[5-amino-2-(naphthalen-2-ylmethoxy)phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid is Nc1ccc(OCc2ccc3ccccc3c2)c(COc2c(Cl)cc(C[C@H](N)C(=O)O)cc2Cl)c1.
What is the InChIKey of (2S)-2-amino-3-[4-[[5-amino-2-(naphthalen-2-ylmethoxy)phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid?
The InChIKey is WRFOIQQQRVBYGY-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H24Cl2N2O4/c28-22-10-17(12-24(31)27(32)33)11-23(29)26(22)35-15-20-13-21(30)7-8-25(20)34-14-16-5-6-18-3-1-2-4-19(18)9-16/h1-11,13,24H,12,14-15,30-31H2,(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[[5-amino-2-(naphthalen-2-ylmethoxy)phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid?
(2S)-2-amino-3-[4-[[5-amino-2-(naphthalen-2-ylmethoxy)phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid has a molecular weight of 511.41 g/mol, XLogP of 5.84, 9 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-[[5-amino-2-(naphthalen-2-ylmethoxy)phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid is sourced from PubChem (CID 171481936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).