(2S)-2-[[2-(4-chloronaphthalen-1-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C23H19ClN2O4 — CID 45339892

IUPAC(2S)-2-[[2-(4-chloronaphthalen-1-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(COc1ccc(Cl)c2ccccc12)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H19ClN2O4/c24-18-9-10-21(17-7-2-1-6-16(17)18)30-13-22(27)26-20(23(28)29)11-14-12-25-19-8-4-3-5-15(14)19/h1-10,12,20,25H,11,13H2,(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyCYIBXLIIIHJDLP-FQEVSTJZSA-N
MW422.87 g/mol
LogP4.17
Rot. Bonds7

About (2S)-2-[[2-(4-chloronaphthalen-1-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[2-(4-chloronaphthalen-1-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 45339892) has the molecular formula C23H19ClN2O4 and a molecular weight of 422.87 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chloronaphthalen-1-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chloronaphthalen-1-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID45339892
Molecular FormulaC23H19ClN2O4
Molecular Weight422.87 g/mol
Exact Mass422.10
IUPAC Name(2S)-2-[[2-(4-chloronaphthalen-1-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(COc1ccc(Cl)c2ccccc12)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C23H19ClN2O4/c24-18-9-10-21(17-7-2-1-6-16(17)18)30-13-22(27)26-20(23(28)29)11-14-12-25-19-8-4-3-5-15(14)19/h1-10,12,20,25H,11,13H2,(H,26,27)(H,28,29)/t20-/m0/s1
InChIKeyCYIBXLIIIHJDLP-FQEVSTJZSA-N
XLogP4.17
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]propanoic acid
CID 2787525
(2R)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
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(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-3-(1H-indol-3-yl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
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2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19176877
(2R)-2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 7232561
(2S)-2-[3-(2-chlorophenyl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 41119859
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
2-[(2,2-dichloroacetyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 3296637
2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chloronaphthalen-1-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2-(4-chloronaphthalen-1-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 45339892) is (2S)-2-[[2-(4-chloronaphthalen-1-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-chloronaphthalen-1-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-chloronaphthalen-1-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(COc1ccc(Cl)c2ccccc12)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-chloronaphthalen-1-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is CYIBXLIIIHJDLP-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H19ClN2O4/c24-18-9-10-21(17-7-2-1-6-16(17)18)30-13-22(27)26-20(23(28)29)11-14-12-25-19-8-4-3-5-15(14)19/h1-10,12,20,25H,11,13H2,(H,26,27)(H,28,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chloronaphthalen-1-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-[[2-(4-chloronaphthalen-1-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 422.87 g/mol, XLogP of 4.17, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chloronaphthalen-1-yl)oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 45339892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).