(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate

C11H11N2O3- — CID 45266744

IUPAC(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
SMILESO=C([O-])[C@H](Cc1c[nH]c2ccccc12)NO
InChIInChI=1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/p-1/t10-/m0/s1
InChIKeyPNBGTYVVHKDDFM-JTQLQIEISA-M
MW219.22 g/mol
LogP-0.19
Rot. Bonds4

About (2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate

(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate (PubChem CID 45266744) has the molecular formula C11H11N2O3- and a molecular weight of 219.22 g/mol. Its IUPAC name is (2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
PubChem CID45266744
Molecular FormulaC11H11N2O3-
Molecular Weight219.22 g/mol
Exact Mass219.08
IUPAC Name(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate
SMILESO=C([O-])[C@H](Cc1c[nH]c2ccccc12)NO
InChIInChI=1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/p-1/t10-/m0/s1
InChIKeyPNBGTYVVHKDDFM-JTQLQIEISA-M
XLogP-0.19
TPSA88.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.22
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214
(2S)-3-(1H-indol-3-yl)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 7033653
(2R)-2-[(2-azaniumylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 7091278
4-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoate
CID 7310734
(2S)-2-[[3-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6999230
(2S)-2-hydroxy-3-(1H-indol-3-yl)propanoate
CID 6920148
(2R)-2-(acridin-10-ium-9-ylamino)-3-(1H-indol-3-yl)propanoate
CID 7091588
(2R)-2-azaniumyl-5-[[(1S)-1-carboxylato-2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate
CID 6992139
tris((2S)-2-amino-3-(1H-indol-3-yl)propanoate);chromium(3+)
CID 172797922
(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 6923352
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
2-(dihydroxyamino)-3-(1H-indol-3-yl)propanoate
CID 75107009

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate?
The IUPAC name of (2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate (CID 45266744) is (2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate is O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NO.
What is the InChIKey of (2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate?
The InChIKey is PNBGTYVVHKDDFM-JTQLQIEISA-M. The full InChI is InChI=1S/C11H12N2O3/c14-11(15)10(13-16)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13,16H,5H2,(H,14,15)/p-1/t10-/m0/s1.
What are the key properties of (2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate?
(2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate has a molecular weight of 219.22 g/mol, XLogP of -0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxyamino)-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 45266744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).