(2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate

C12H16N2O3 — CID 140978088

IUPAC(2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate
SMILESN[C@@H](CCc1c[nH]c2ccccc12)C(=O)O.O
InChIInChI=1S/C12H14N2O2.H2O/c13-10(12(15)16)6-5-8-7-14-11-4-2-1-3-9(8)11;/h1-4,7,10,14H,5-6,13H2,(H,15,16);1H2/t10-;/m0./s1
InChIKeyYSPWZCASWMNCSU-PPHPATTJSA-N
MW236.27 g/mol
LogP0.69
Rot. Bonds4

About (2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate

(2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate (PubChem CID 140978088) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate.

Molecular Properties

Compound Name(2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate
PubChem CID140978088
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate
SMILESN[C@@H](CCc1c[nH]c2ccccc12)C(=O)O.O
InChIInChI=1S/C12H14N2O2.H2O/c13-10(12(15)16)6-5-8-7-14-11-4-2-1-3-9(8)11;/h1-4,7,10,14H,5-6,13H2,(H,15,16);1H2/t10-;/m0./s1
InChIKeyYSPWZCASWMNCSU-PPHPATTJSA-N
XLogP0.69
TPSA110.61 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopentanedioic acid
CID 70266557
2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid
CID 19909490
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol
CID 160637775
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905
2-amino-4-(1H-indol-4-yl)butanoic acid
CID 69406659
acetaldehyde;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 88778377

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate?
The IUPAC name of (2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate (CID 140978088) is (2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate.
What is the SMILES notation for (2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate?
The canonical SMILES for (2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate is N[C@@H](CCc1c[nH]c2ccccc12)C(=O)O.O.
What is the InChIKey of (2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate?
The InChIKey is YSPWZCASWMNCSU-PPHPATTJSA-N. The full InChI is InChI=1S/C12H14N2O2.H2O/c13-10(12(15)16)6-5-8-7-14-11-4-2-1-3-9(8)11;/h1-4,7,10,14H,5-6,13H2,(H,15,16);1H2/t10-;/m0./s1.
What are the key properties of (2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate?
(2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate has a molecular weight of 236.27 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(1H-indol-3-yl)butanoic acid;hydrate is sourced from PubChem (CID 140978088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).