(2S)-2-amino-4-(3-carboxypropylamino)pentanedioic acid

C9H16N2O6 — CID 23380346

IUPAC(2S)-2-amino-4-(3-carboxypropylamino)pentanedioic acid
SMILESN[C@@H](CC(NCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O6/c10-5(8(14)15)4-6(9(16)17)11-3-1-2-7(12)13/h5-6,11H,1-4,10H2,(H,12,13)(H,14,15)(H,16,17)/t5-,6?/m0/s1
InChIKeyXLXFODQSGOCRPQ-ZBHICJROSA-N
MW248.23 g/mol
LogP-1.30
Rot. Bonds9

About (2S)-2-amino-4-(3-carboxypropylamino)pentanedioic acid

(2S)-2-amino-4-(3-carboxypropylamino)pentanedioic acid (PubChem CID 23380346) has the molecular formula C9H16N2O6 and a molecular weight of 248.23 g/mol. Its IUPAC name is (2S)-2-amino-4-(3-carboxypropylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(3-carboxypropylamino)pentanedioic acid
PubChem CID23380346
Molecular FormulaC9H16N2O6
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Name(2S)-2-amino-4-(3-carboxypropylamino)pentanedioic acid
SMILESN[C@@H](CC(NCCCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O6/c10-5(8(14)15)4-6(9(16)17)11-3-1-2-7(12)13/h5-6,11H,1-4,10H2,(H,12,13)(H,14,15)(H,16,17)/t5-,6?/m0/s1
InChIKeyXLXFODQSGOCRPQ-ZBHICJROSA-N
XLogP-1.30
TPSA149.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-1.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(3-carboxypropylamino)pentanedioic acid?
The IUPAC name of (2S)-2-amino-4-(3-carboxypropylamino)pentanedioic acid (CID 23380346) is (2S)-2-amino-4-(3-carboxypropylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-amino-4-(3-carboxypropylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-amino-4-(3-carboxypropylamino)pentanedioic acid is N[C@@H](CC(NCCCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(3-carboxypropylamino)pentanedioic acid?
The InChIKey is XLXFODQSGOCRPQ-ZBHICJROSA-N. The full InChI is InChI=1S/C9H16N2O6/c10-5(8(14)15)4-6(9(16)17)11-3-1-2-7(12)13/h5-6,11H,1-4,10H2,(H,12,13)(H,14,15)(H,16,17)/t5-,6?/m0/s1.
What are the key properties of (2S)-2-amino-4-(3-carboxypropylamino)pentanedioic acid?
(2S)-2-amino-4-(3-carboxypropylamino)pentanedioic acid has a molecular weight of 248.23 g/mol, XLogP of -1.30, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(3-carboxypropylamino)pentanedioic acid is sourced from PubChem (CID 23380346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).