(2S)-2-amino-3-[(3S)-3-(2-hydroxyethyl)-1,2-dihydroindol-3-yl]propanoic acid

C13H18N2O3 — CID 58171326

IUPAC(2S)-2-amino-3-[(3S)-3-(2-hydroxyethyl)-1,2-dihydroindol-3-yl]propanoic acid
SMILESN[C@@H](C[C@@]1(CCO)CNc2ccccc21)C(=O)O
InChIInChI=1S/C13H18N2O3/c14-10(12(17)18)7-13(5-6-16)8-15-11-4-2-1-3-9(11)13/h1-4,10,15-16H,5-8,14H2,(H,17,18)/t10-,13-/m0/s1
InChIKeyWZUPRLDUFPAMCP-GWCFXTLKSA-N
MW250.30 g/mol
LogP0.53
Rot. Bonds5

About (2S)-2-amino-3-[(3S)-3-(2-hydroxyethyl)-1,2-dihydroindol-3-yl]propanoic acid

(2S)-2-amino-3-[(3S)-3-(2-hydroxyethyl)-1,2-dihydroindol-3-yl]propanoic acid (PubChem CID 58171326) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2S)-2-amino-3-[(3S)-3-(2-hydroxyethyl)-1,2-dihydroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(3S)-3-(2-hydroxyethyl)-1,2-dihydroindol-3-yl]propanoic acid
PubChem CID58171326
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(2S)-2-amino-3-[(3S)-3-(2-hydroxyethyl)-1,2-dihydroindol-3-yl]propanoic acid
SMILESN[C@@H](C[C@@]1(CCO)CNc2ccccc21)C(=O)O
InChIInChI=1S/C13H18N2O3/c14-10(12(17)18)7-13(5-6-16)8-15-11-4-2-1-3-9(11)13/h1-4,10,15-16H,5-8,14H2,(H,17,18)/t10-,13-/m0/s1
InChIKeyWZUPRLDUFPAMCP-GWCFXTLKSA-N
XLogP0.53
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[3-(2-hydroxyethyl)-1,2-dihydroindol-3-yl]propanoic acid
CID 67062782
3-[(2aR,7aS)-7,7a-dihydro-2H-oxeto[2,3-b]indol-2a-yl]-2-aminopropanoic acid
CID 67062753
(2S)-3-[(3aS,8bS)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-2-aminopropanoic acid
CID 58171340
(2S)-2-amino-3-[(3R)-2,3-dihydroxy-1,2-dihydroindol-3-yl]propanoic acid
CID 67062778
(2S)-2-amino-3-(3-hydroxyindol-3-yl)propanoic acid
CID 70566881
2-amino-3-hydroxypropanoic acid;fluorobenzene
CID 175128385
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
sodium;(2R)-2-amino-3-phenylpropanoic acid;chloride
CID 174870632
(2S)-2-aminopropanoic acid;1H-indole-2,3-dione
CID 18646190
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-3-phenylpropanoic acid;2-phenylethanol
CID 174842884
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(3S)-3-(2-hydroxyethyl)-1,2-dihydroindol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(3S)-3-(2-hydroxyethyl)-1,2-dihydroindol-3-yl]propanoic acid (CID 58171326) is (2S)-2-amino-3-[(3S)-3-(2-hydroxyethyl)-1,2-dihydroindol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(3S)-3-(2-hydroxyethyl)-1,2-dihydroindol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(3S)-3-(2-hydroxyethyl)-1,2-dihydroindol-3-yl]propanoic acid is N[C@@H](C[C@@]1(CCO)CNc2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(3S)-3-(2-hydroxyethyl)-1,2-dihydroindol-3-yl]propanoic acid?
The InChIKey is WZUPRLDUFPAMCP-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-10(12(17)18)7-13(5-6-16)8-15-11-4-2-1-3-9(11)13/h1-4,10,15-16H,5-8,14H2,(H,17,18)/t10-,13-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(3S)-3-(2-hydroxyethyl)-1,2-dihydroindol-3-yl]propanoic acid?
(2S)-2-amino-3-[(3S)-3-(2-hydroxyethyl)-1,2-dihydroindol-3-yl]propanoic acid has a molecular weight of 250.30 g/mol, XLogP of 0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(3S)-3-(2-hydroxyethyl)-1,2-dihydroindol-3-yl]propanoic acid is sourced from PubChem (CID 58171326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).