2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxybutanoic acid

C14H18N2O4 — CID 61183883

IUPAC2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)Nc1ccc2c(c1)CCC2)C(=O)O
InChIInChI=1S/C14H18N2O4/c1-8(17)12(13(18)19)16-14(20)15-11-6-5-9-3-2-4-10(9)7-11/h5-8,12,17H,2-4H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyBHTQKQUBMINXCV-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.13
Rot. Bonds4

About 2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxybutanoic acid

2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxybutanoic acid (PubChem CID 61183883) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxybutanoic acid
PubChem CID61183883
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxybutanoic acid
SMILESCC(O)C(NC(=O)Nc1ccc2c(c1)CCC2)C(=O)O
InChIInChI=1S/C14H18N2O4/c1-8(17)12(13(18)19)16-14(20)15-11-6-5-9-3-2-4-10(9)7-11/h5-8,12,17H,2-4H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyBHTQKQUBMINXCV-UHFFFAOYSA-N
XLogP1.13
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-4-methylpentanoic acid
CID 78976000
2-[(4-acetamidophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61181993
2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-methoxypropanoic acid
CID 81085583
1-(2,3-dihydro-1H-inden-5-yl)-3-[(1S)-1-pyridin-4-ylethyl]urea
CID 29039496
(2S,3R)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966571
1-(2,3-dihydro-1H-inden-5-yl)-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]urea
CID 28914051
(2S,3R)-3-hydroxy-2-[(3-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 104965833
1-(2,3-dihydro-1H-inden-5-yl)-3-(4-hydroxy-2-methylpentyl)urea
CID 111452821
(2S,3R)-2-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965870
1-(2,3-dihydro-1H-inden-5-yl)-3-[(1R)-1-(4-propan-2-ylphenyl)propyl]urea
CID 29057333
3-hydroxy-2-[(4-methoxyphenyl)carbamoylamino]butanoic acid
CID 16772859
2-[(4-ethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61189704

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxybutanoic acid?
The IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxybutanoic acid (CID 61183883) is 2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxybutanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxybutanoic acid is CC(O)C(NC(=O)Nc1ccc2c(c1)CCC2)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxybutanoic acid?
The InChIKey is BHTQKQUBMINXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-8(17)12(13(18)19)16-14(20)15-11-6-5-9-3-2-4-10(9)7-11/h5-8,12,17H,2-4H2,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxybutanoic acid?
2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxybutanoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.13, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 61183883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).