(2S)-2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-4-methylpentanoic acid

C16H22N2O3 — CID 107842992

IUPAC(2S)-2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)NC1Cc2ccccc2C1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-10(2)7-14(15(19)20)18-16(21)17-13-8-11-5-3-4-6-12(11)9-13/h3-6,10,13-14H,7-9H2,1-2H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1
InChIKeyDMEJIPLVWQVIFG-AWEZNQCLSA-N
MW290.36 g/mol
LogP1.95
Rot. Bonds5

About (2S)-2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-4-methylpentanoic acid

(2S)-2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-4-methylpentanoic acid (PubChem CID 107842992) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-4-methylpentanoic acid
PubChem CID107842992
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(2S)-2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)NC1Cc2ccccc2C1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-10(2)7-14(15(19)20)18-16(21)17-13-8-11-5-3-4-6-12(11)9-13/h3-6,10,13-14H,7-9H2,1-2H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1
InChIKeyDMEJIPLVWQVIFG-AWEZNQCLSA-N
XLogP1.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)pent-4-ynoic acid
CID 107843037
3-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)butanoic acid
CID 107843016
(2R)-2-(cyclobutylcarbamoylamino)-4-methylpentanoic acid
CID 62413842
2-(cyclobutylcarbamoylamino)-4-methylpentanoic acid
CID 62414420
(2R)-4-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoylamino)butanoic acid
CID 107827485
4-methyl-2-(oxan-4-ylcarbamoylamino)pentanoic acid
CID 61202405
(2R)-2-[(3,4-dimethylcyclohexyl)carbamoylamino]-4-methylpentanoic acid
CID 64741574
(2S)-2-(2,3-dihydro-1H-inden-2-ylmethylsulfonylamino)-4-methylpentanoic acid
CID 122069145
2-[(1-tert-butyl-5-oxopyrrolidin-3-yl)carbamoylamino]-4-methylpentanoic acid
CID 108876082
(2R)-4-methyl-2-[[(2S)-4-methyl-2-(phenylcarbamoylamino)pentanoyl]amino]pentanoic acid
CID 51426594
(2R)-4-methyl-2-[(4-propylcyclohexyl)carbamoylamino]pentanoic acid
CID 78976074
(2R)-2-(2,3-dihydro-1H-indene-1-carbonylamino)-4-methylpentanoic acid
CID 119364620

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-4-methylpentanoic acid (CID 107842992) is (2S)-2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)NC1Cc2ccccc2C1)C(=O)O.
What is the InChIKey of (2S)-2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-4-methylpentanoic acid?
The InChIKey is DMEJIPLVWQVIFG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10(2)7-14(15(19)20)18-16(21)17-13-8-11-5-3-4-6-12(11)9-13/h3-6,10,13-14H,7-9H2,1-2H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-4-methylpentanoic acid?
(2S)-2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-4-methylpentanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 107842992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).