(2S)-3-(1H-indol-3-yl)-2-[[(3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]amino]propanoic acid

C17H22N2O7 — CID 162746379

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[(3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NC1(CO)OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H22N2O7/c20-8-17(15(23)14(22)13(21)7-26-17)19-12(16(24)25)5-9-6-18-11-4-2-1-3-10(9)11/h1-4,6,12-15,18-23H,5,7-8H2,(H,24,25)/t12-,13+,14+,15-,17?/m0/s1
InChIKeyVNDNTCPJOFFSGQ-DHWLWTGASA-N
MW366.37 g/mol
LogP-1.45
Rot. Bonds6

About (2S)-3-(1H-indol-3-yl)-2-[[(3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[(3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]amino]propanoic acid (PubChem CID 162746379) has the molecular formula C17H22N2O7 and a molecular weight of 366.37 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[(3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[(3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]amino]propanoic acid
PubChem CID162746379
Molecular FormulaC17H22N2O7
Molecular Weight366.37 g/mol
Exact Mass366.14
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[(3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1c[nH]c2ccccc12)NC1(CO)OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H22N2O7/c20-8-17(15(23)14(22)13(21)7-26-17)19-12(16(24)25)5-9-6-18-11-4-2-1-3-10(9)11/h1-4,6,12-15,18-23H,5,7-8H2,(H,24,25)/t12-,13+,14+,15-,17?/m0/s1
InChIKeyVNDNTCPJOFFSGQ-DHWLWTGASA-N
XLogP-1.45
TPSA155.27 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.37
LogP ≤ 5-1.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2S)-3-(1H-indol-3-yl)-2-[[(3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]amino]propanoic acid with MolForge

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Related Compounds

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CID 153333033
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CID 68626670
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
(2S)-3-(1H-indol-3-yl)-2-(2-oxopropylamino)propanoic acid
CID 175532866
(2S)-2-(cyanoamino)-3-(1H-indol-3-yl)propanoic acid
CID 87366528
2-(2,3-dihydroxypropylamino)-3-(1H-indol-3-yl)propanoic acid
CID 23088944
(2S)-2-[2-[(1S)-1-carboxyethyl]hydrazinyl]-3-(1H-indol-3-yl)propanoic acid
CID 175828228
(2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid;morpholine
CID 86738095
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxo-3-phenylpropanoic acid
CID 66602411
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
(2S)-2-[(1-carbamoylcyclohexyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 174607016
2-[(2-amino-3-phenylpropanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 174791957

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]amino]propanoic acid (CID 162746379) is (2S)-3-(1H-indol-3-yl)-2-[[(3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[(3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[(3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]amino]propanoic acid is O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC1(CO)OC[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[(3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]amino]propanoic acid?
The InChIKey is VNDNTCPJOFFSGQ-DHWLWTGASA-N. The full InChI is InChI=1S/C17H22N2O7/c20-8-17(15(23)14(22)13(21)7-26-17)19-12(16(24)25)5-9-6-18-11-4-2-1-3-10(9)11/h1-4,6,12-15,18-23H,5,7-8H2,(H,24,25)/t12-,13+,14+,15-,17?/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[(3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[(3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]amino]propanoic acid has a molecular weight of 366.37 g/mol, XLogP of -1.45, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[[(3S,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)oxan-2-yl]amino]propanoic acid is sourced from PubChem (CID 162746379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).