2-(2,3-dihydro-1H-inden-5-ylmethylamino)butanedioic acid

C14H17NO4 — CID 115144370

IUPAC2-(2,3-dihydro-1H-inden-5-ylmethylamino)butanedioic acid
SMILESO=C(O)CC(NCc1ccc2c(c1)CCC2)C(=O)O
InChIInChI=1S/C14H17NO4/c16-13(17)7-12(14(18)19)15-8-9-4-5-10-2-1-3-11(10)6-9/h4-6,12,15H,1-3,7-8H2,(H,16,17)(H,18,19)
InChIKeyDBLQUMMXZNTPDJ-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.19
Rot. Bonds6

About 2-(2,3-dihydro-1H-inden-5-ylmethylamino)butanedioic acid

2-(2,3-dihydro-1H-inden-5-ylmethylamino)butanedioic acid (PubChem CID 115144370) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-ylmethylamino)butanedioic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-5-ylmethylamino)butanedioic acid
PubChem CID115144370
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-(2,3-dihydro-1H-inden-5-ylmethylamino)butanedioic acid
SMILESO=C(O)CC(NCc1ccc2c(c1)CCC2)C(=O)O
InChIInChI=1S/C14H17NO4/c16-13(17)7-12(14(18)19)15-8-9-4-5-10-2-1-3-11(10)6-9/h4-6,12,15H,1-3,7-8H2,(H,16,17)(H,18,19)
InChIKeyDBLQUMMXZNTPDJ-UHFFFAOYSA-N
XLogP1.19
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)propanoic acid
CID 83195277
(2S)-2-(2,3-dihydro-1H-indene-5-carbonylamino)butanedioic acid
CID 112732992
2-[(3,4-dichlorophenyl)methylamino]butanedioic acid
CID 82364632
2-[(4-hydroxyphenyl)methylamino]butanedioic acid
CID 82364273
methyl (2S)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-hydroxypropanoate
CID 139239849
(2S)-2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)butanedioic acid
CID 112733090
N-(2,3-dihydro-1H-inden-5-ylmethyl)propan-2-amine
CID 43163778
2-(2,3-dihydro-1H-inden-5-ylmethylamino)propane-1,3-diol
CID 65314706
3-amino-4-(2,3-dihydro-1H-inden-5-yl)butanoic acid
CID 82350821
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 167734734
2-(2,3-dihydro-1H-inden-5-ylmethylamino)-2-(oxan-4-yl)acetic acid
CID 167842135
2-(2,3-dihydro-1H-inden-5-yl)-N-propan-2-ylacetamide
CID 60645732

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylmethylamino)butanedioic acid?
The IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylmethylamino)butanedioic acid (CID 115144370) is 2-(2,3-dihydro-1H-inden-5-ylmethylamino)butanedioic acid.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-ylmethylamino)butanedioic acid?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-ylmethylamino)butanedioic acid is O=C(O)CC(NCc1ccc2c(c1)CCC2)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-ylmethylamino)butanedioic acid?
The InChIKey is DBLQUMMXZNTPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c16-13(17)7-12(14(18)19)15-8-9-4-5-10-2-1-3-11(10)6-9/h4-6,12,15H,1-3,7-8H2,(H,16,17)(H,18,19).
What are the key properties of 2-(2,3-dihydro-1H-inden-5-ylmethylamino)butanedioic acid?
2-(2,3-dihydro-1H-inden-5-ylmethylamino)butanedioic acid has a molecular weight of 263.29 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-5-ylmethylamino)butanedioic acid is sourced from PubChem (CID 115144370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).