(2S)-2-(2,3-dihydro-1H-indene-2-carbonylamino)-4-methoxy-4-oxobutanoic acid

C15H17NO5 — CID 106892384

IUPAC(2S)-2-(2,3-dihydro-1H-indene-2-carbonylamino)-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)C1Cc2ccccc2C1)C(=O)O
InChIInChI=1S/C15H17NO5/c1-21-13(17)8-12(15(19)20)16-14(18)11-6-9-4-2-3-5-10(9)7-11/h2-5,11-12H,6-8H2,1H3,(H,16,18)(H,19,20)/t12-/m0/s1
InChIKeyNAHCXRDSBIECLU-LBPRGKRZSA-N
MW291.30 g/mol
LogP0.53
Rot. Bonds5

About (2S)-2-(2,3-dihydro-1H-indene-2-carbonylamino)-4-methoxy-4-oxobutanoic acid

(2S)-2-(2,3-dihydro-1H-indene-2-carbonylamino)-4-methoxy-4-oxobutanoic acid (PubChem CID 106892384) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1H-indene-2-carbonylamino)-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1H-indene-2-carbonylamino)-4-methoxy-4-oxobutanoic acid
PubChem CID106892384
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name(2S)-2-(2,3-dihydro-1H-indene-2-carbonylamino)-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)C1Cc2ccccc2C1)C(=O)O
InChIInChI=1S/C15H17NO5/c1-21-13(17)8-12(15(19)20)16-14(18)11-6-9-4-2-3-5-10(9)7-11/h2-5,11-12H,6-8H2,1H3,(H,16,18)(H,19,20)/t12-/m0/s1
InChIKeyNAHCXRDSBIECLU-LBPRGKRZSA-N
XLogP0.53
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1H-indene-2-carbonylamino)butanedioic acid
CID 106892454
3-(2,3-dihydro-1H-indene-2-carbonylamino)-4-methylpentanoic acid
CID 106892468
2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
3-(2,3-dihydro-1H-indene-2-carbonylamino)-2-methylpropanoic acid
CID 106892370
(2R)-3-phenyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)propanoic acid
CID 14557388
(2S)-4-methoxy-4-oxo-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]butanoic acid
CID 66476655
(2R)-4-methylsulfanyl-2-(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 107126374
methyl (2S)-3-phenyl-2-[[(2S)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]propanoate
CID 143932319
4-(2,3-dihydro-1H-indene-2-carbonylamino)-3-methylbutanoic acid
CID 106892445
(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 80741011
4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
CID 53390034
(2S)-2-(cyclopropanecarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 82841055

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1H-indene-2-carbonylamino)-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1H-indene-2-carbonylamino)-4-methoxy-4-oxobutanoic acid (CID 106892384) is (2S)-2-(2,3-dihydro-1H-indene-2-carbonylamino)-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1H-indene-2-carbonylamino)-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1H-indene-2-carbonylamino)-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)C1Cc2ccccc2C1)C(=O)O.
What is the InChIKey of (2S)-2-(2,3-dihydro-1H-indene-2-carbonylamino)-4-methoxy-4-oxobutanoic acid?
The InChIKey is NAHCXRDSBIECLU-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17NO5/c1-21-13(17)8-12(15(19)20)16-14(18)11-6-9-4-2-3-5-10(9)7-11/h2-5,11-12H,6-8H2,1H3,(H,16,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1H-indene-2-carbonylamino)-4-methoxy-4-oxobutanoic acid?
(2S)-2-(2,3-dihydro-1H-indene-2-carbonylamino)-4-methoxy-4-oxobutanoic acid has a molecular weight of 291.30 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1H-indene-2-carbonylamino)-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 106892384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).