2-[3-[[(1S)-1,2-dicarboxyethyl]-[(2S)-2-hydroxypropyl]amino]propylamino]butanedioic acid

C14H24N2O9 — CID 22955911

IUPAC2-[3-[[(1S)-1,2-dicarboxyethyl]-[(2S)-2-hydroxypropyl]amino]propylamino]butanedioic acid
SMILESC[C@H](O)CN(CCCNC(CC(=O)O)C(=O)O)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C14H24N2O9/c1-8(17)7-16(10(14(24)25)6-12(20)21)4-2-3-15-9(13(22)23)5-11(18)19/h8-10,15,17H,2-7H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25)/t8-,9?,10-/m0/s1
InChIKeySGKCDDSSOZYLSK-SMILAEQMSA-N
MW364.35 g/mol
LogP-1.50
Rot. Bonds14

About 2-[3-[[(1S)-1,2-dicarboxyethyl]-[(2S)-2-hydroxypropyl]amino]propylamino]butanedioic acid

2-[3-[[(1S)-1,2-dicarboxyethyl]-[(2S)-2-hydroxypropyl]amino]propylamino]butanedioic acid (PubChem CID 22955911) has the molecular formula C14H24N2O9 and a molecular weight of 364.35 g/mol. Its IUPAC name is 2-[3-[[(1S)-1,2-dicarboxyethyl]-[(2S)-2-hydroxypropyl]amino]propylamino]butanedioic acid.

Molecular Properties

Compound Name2-[3-[[(1S)-1,2-dicarboxyethyl]-[(2S)-2-hydroxypropyl]amino]propylamino]butanedioic acid
PubChem CID22955911
Molecular FormulaC14H24N2O9
Molecular Weight364.35 g/mol
Exact Mass364.15
IUPAC Name2-[3-[[(1S)-1,2-dicarboxyethyl]-[(2S)-2-hydroxypropyl]amino]propylamino]butanedioic acid
SMILESC[C@H](O)CN(CCCNC(CC(=O)O)C(=O)O)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C14H24N2O9/c1-8(17)7-16(10(14(24)25)6-12(20)21)4-2-3-15-9(13(22)23)5-11(18)19/h8-10,15,17H,2-7H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25)/t8-,9?,10-/m0/s1
InChIKeySGKCDDSSOZYLSK-SMILAEQMSA-N
XLogP-1.50
TPSA184.70 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.35
LogP ≤ 5-1.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Aspartic acid, N-(1,2-dicarboxyethyl)-, ammonium salt (1:3)
CID 44147333
L-Aspartic acid, N,N'-1,2-ethanediylbis-, compd. with 2-aminoethanol (1:?)
CID 91977589
L-Aspartic acid, N,N'-1,2-ethanediylbis-, sodium salt, compd. with 2-aminoethanol (1:?:?)
CID 134693655
L-Aspartic acid, N,N'-1,2-ethanediylbis-, sodium salt, compd. with 2-aminoethanol (1:3:1)
CID 134693658
2-{[3-(Diethylamino)propyl]amino}succinic acid
CID 3243516
N-(2-hydroxyethyl)aspartic acid
CID 12168025
Einecs 273-910-0
CID 20252454
(2S)-2-[3-[[(1S)-1,2-dicarboxyethyl]amino]propylamino]butanedioic acid
CID 22955906
Diisopropyl L-aspartate hydrochloride
CID 44148279
(2S)-2-aminobutanedioic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 88636147
Azane;2-(1,2-dicarboxyethylamino)butanedioic acid
CID 170854379
2-(2-Hydroxyethylamino)butanedioic acid
CID 18425072

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S)-1,2-dicarboxyethyl]-[(2S)-2-hydroxypropyl]amino]propylamino]butanedioic acid?
The IUPAC name of 2-[3-[[(1S)-1,2-dicarboxyethyl]-[(2S)-2-hydroxypropyl]amino]propylamino]butanedioic acid (CID 22955911) is 2-[3-[[(1S)-1,2-dicarboxyethyl]-[(2S)-2-hydroxypropyl]amino]propylamino]butanedioic acid.
What is the SMILES notation for 2-[3-[[(1S)-1,2-dicarboxyethyl]-[(2S)-2-hydroxypropyl]amino]propylamino]butanedioic acid?
The canonical SMILES for 2-[3-[[(1S)-1,2-dicarboxyethyl]-[(2S)-2-hydroxypropyl]amino]propylamino]butanedioic acid is C[C@H](O)CN(CCCNC(CC(=O)O)C(=O)O)[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of 2-[3-[[(1S)-1,2-dicarboxyethyl]-[(2S)-2-hydroxypropyl]amino]propylamino]butanedioic acid?
The InChIKey is SGKCDDSSOZYLSK-SMILAEQMSA-N. The full InChI is InChI=1S/C14H24N2O9/c1-8(17)7-16(10(14(24)25)6-12(20)21)4-2-3-15-9(13(22)23)5-11(18)19/h8-10,15,17H,2-7H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25)/t8-,9?,10-/m0/s1.
What are the key properties of 2-[3-[[(1S)-1,2-dicarboxyethyl]-[(2S)-2-hydroxypropyl]amino]propylamino]butanedioic acid?
2-[3-[[(1S)-1,2-dicarboxyethyl]-[(2S)-2-hydroxypropyl]amino]propylamino]butanedioic acid has a molecular weight of 364.35 g/mol, XLogP of -1.50, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1S)-1,2-dicarboxyethyl]-[(2S)-2-hydroxypropyl]amino]propylamino]butanedioic acid is sourced from PubChem (CID 22955911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).