(2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)butanedioic acid

C14H15NO5 — CID 112732992

IUPAC(2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccc2c(c1)CCC2)C(=O)O
InChIInChI=1S/C14H15NO5/c16-12(17)7-11(14(19)20)15-13(18)10-5-4-8-2-1-3-9(8)6-10/h4-6,11H,1-3,7H2,(H,15,18)(H,16,17)(H,19,20)/t11-/m0/s1
InChIKeyXWTWIHTZECVUHI-NSHDSACASA-N
MW277.28 g/mol
LogP0.83
Rot. Bonds5

About (2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)butanedioic acid

(2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)butanedioic acid (PubChem CID 112732992) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)butanedioic acid
PubChem CID112732992
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name(2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccc2c(c1)CCC2)C(=O)O
InChIInChI=1S/C14H15NO5/c16-12(17)7-11(14(19)20)15-13(18)10-5-4-8-2-1-3-9(8)6-10/h4-6,11H,1-3,7H2,(H,15,18)(H,16,17)(H,19,20)/t11-/m0/s1
InChIKeyXWTWIHTZECVUHI-NSHDSACASA-N
XLogP0.83
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)pentanoic acid
CID 78975834
3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 43240739
2-(2,3-dihydro-1H-inden-5-ylmethylamino)butanedioic acid
CID 115144370
3-(2,3-dihydro-1H-indene-5-carbonylamino)-2-methylpropanoic acid
CID 55105106
2-(2,3-dihydro-1H-indene-5-carbonylamino)-3-methylpentanoic acid
CID 43176189
(2S)-3-(2,3-dihydro-1H-indene-5-carbonylamino)-2-hydroxypropanoic acid
CID 107833491
(2S)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)butanedioic acid
CID 112733090
3-(2,3-dihydro-1H-indene-5-carbonylamino)propanoic acid
CID 18071901
4-(2,3-dihydro-1H-inden-5-yl)-2-methyl-4-oxobutanoic acid
CID 20509536
3-amino-4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoic acid
CID 82348857
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)butanedioic acid
CID 78910227
3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 43467734

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)butanedioic acid?
The IUPAC name of (2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)butanedioic acid (CID 112732992) is (2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)butanedioic acid is O=C(O)C[C@H](NC(=O)c1ccc2c(c1)CCC2)C(=O)O.
What is the InChIKey of (2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)butanedioic acid?
The InChIKey is XWTWIHTZECVUHI-NSHDSACASA-N. The full InChI is InChI=1S/C14H15NO5/c16-12(17)7-11(14(19)20)15-13(18)10-5-4-8-2-1-3-9(8)6-10/h4-6,11H,1-3,7H2,(H,15,18)(H,16,17)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)butanedioic acid?
(2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)butanedioic acid has a molecular weight of 277.28 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)butanedioic acid is sourced from PubChem (CID 112732992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).