(2S,3R)-3-(1H-indole-5-carbonylamino)-2-methylbutanoic acid

C14H16N2O3 — CID 129381849

IUPAC(2S,3R)-3-(1H-indole-5-carbonylamino)-2-methylbutanoic acid
SMILESC[C@H](C(=O)O)[C@@H](C)NC(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C14H16N2O3/c1-8(14(18)19)9(2)16-13(17)11-3-4-12-10(7-11)5-6-15-12/h3-9,15H,1-2H3,(H,16,17)(H,18,19)/t8-,9+/m0/s1
InChIKeyQCDWCYIBWBZOJD-DTWKUNHWSA-N
MW260.29 g/mol
LogP2.01
Rot. Bonds4

About (2S,3R)-3-(1H-indole-5-carbonylamino)-2-methylbutanoic acid

(2S,3R)-3-(1H-indole-5-carbonylamino)-2-methylbutanoic acid (PubChem CID 129381849) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2S,3R)-3-(1H-indole-5-carbonylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-(1H-indole-5-carbonylamino)-2-methylbutanoic acid
PubChem CID129381849
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(2S,3R)-3-(1H-indole-5-carbonylamino)-2-methylbutanoic acid
SMILESC[C@H](C(=O)O)[C@@H](C)NC(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C14H16N2O3/c1-8(14(18)19)9(2)16-13(17)11-3-4-12-10(7-11)5-6-15-12/h3-9,15H,1-2H3,(H,16,17)(H,18,19)/t8-,9+/m0/s1
InChIKeyQCDWCYIBWBZOJD-DTWKUNHWSA-N
XLogP2.01
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3S)-3-(1H-indole-5-carbonylamino)-2-methylbutanoic acid
CID 129381852
N-(3-methylbutan-2-yl)-1H-indole-5-carboxamide
CID 63718611
(2S,3S)-2-(1H-indole-5-carbonylamino)-3-methylpentanoic acid
CID 7096551
methyl (2R)-2-(1H-indole-5-carbonylamino)propanoate
CID 71918006
N-pent-4-en-2-yl-1H-indole-5-carboxamide
CID 113237404
2-[(1H-indole-5-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220172
N-octan-2-yl-1H-indole-5-carboxamide
CID 63716567
(2S)-2-(1H-indole-5-carbonylamino)-4-methylpentanoate
CID 7095205
N-hexan-3-yl-1H-indole-5-carboxamide
CID 63718470
(2S)-5-amino-2-(1H-indole-5-carbonylamino)-5-oxopentanoic acid
CID 63748597
N-prop-2-ynyl-1H-indole-5-carboxamide
CID 63717307
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1H-indole-5-carboxamide
CID 59878895

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(1H-indole-5-carbonylamino)-2-methylbutanoic acid?
The IUPAC name of (2S,3R)-3-(1H-indole-5-carbonylamino)-2-methylbutanoic acid (CID 129381849) is (2S,3R)-3-(1H-indole-5-carbonylamino)-2-methylbutanoic acid.
What is the SMILES notation for (2S,3R)-3-(1H-indole-5-carbonylamino)-2-methylbutanoic acid?
The canonical SMILES for (2S,3R)-3-(1H-indole-5-carbonylamino)-2-methylbutanoic acid is C[C@H](C(=O)O)[C@@H](C)NC(=O)c1ccc2[nH]ccc2c1.
What is the InChIKey of (2S,3R)-3-(1H-indole-5-carbonylamino)-2-methylbutanoic acid?
The InChIKey is QCDWCYIBWBZOJD-DTWKUNHWSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-8(14(18)19)9(2)16-13(17)11-3-4-12-10(7-11)5-6-15-12/h3-9,15H,1-2H3,(H,16,17)(H,18,19)/t8-,9+/m0/s1.
What are the key properties of (2S,3R)-3-(1H-indole-5-carbonylamino)-2-methylbutanoic acid?
(2S,3R)-3-(1H-indole-5-carbonylamino)-2-methylbutanoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(1H-indole-5-carbonylamino)-2-methylbutanoic acid is sourced from PubChem (CID 129381849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).