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

C11H18N2O8 — CID 22955906

IUPAC(2S)-2-[3-[[(1S)-1,2-dicarboxyethyl]amino]propylamino]butanedioic acid
SMILESO=C(O)C[C@H](NCCCN[C@@H](CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O8/c14-8(15)4-6(10(18)19)12-2-1-3-13-7(11(20)21)5-9(16)17/h6-7,12-13H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t6-,7-/m0/s1
InChIKeyQPCADAIREDAJBD-BQBZGAKWSA-N
MW306.27 g/mol
LogP-1.59
Rot. Bonds12

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

(2S)-2-[3-[[(1S)-1,2-dicarboxyethyl]amino]propylamino]butanedioic acid (PubChem CID 22955906) has the molecular formula C11H18N2O8 and a molecular weight of 306.27 g/mol. Its IUPAC name is (2S)-2-[3-[[(1S)-1,2-dicarboxyethyl]amino]propylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[3-[[(1S)-1,2-dicarboxyethyl]amino]propylamino]butanedioic acid
PubChem CID22955906
Molecular FormulaC11H18N2O8
Molecular Weight306.27 g/mol
Exact Mass306.11
IUPAC Name(2S)-2-[3-[[(1S)-1,2-dicarboxyethyl]amino]propylamino]butanedioic acid
SMILESO=C(O)C[C@H](NCCCN[C@@H](CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C11H18N2O8/c14-8(15)4-6(10(18)19)12-2-1-3-13-7(11(20)21)5-9(16)17/h6-7,12-13H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t6-,7-/m0/s1
InChIKeyQPCADAIREDAJBD-BQBZGAKWSA-N
XLogP-1.59
TPSA173.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.27
LogP ≤ 5-1.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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-[3-[[(1S)-1,2-dicarboxyethyl]amino]propylamino]butanedioic acid?
The IUPAC name of (2S)-2-[3-[[(1S)-1,2-dicarboxyethyl]amino]propylamino]butanedioic acid (CID 22955906) is (2S)-2-[3-[[(1S)-1,2-dicarboxyethyl]amino]propylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[3-[[(1S)-1,2-dicarboxyethyl]amino]propylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[3-[[(1S)-1,2-dicarboxyethyl]amino]propylamino]butanedioic acid is O=C(O)C[C@H](NCCCN[C@@H](CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[3-[[(1S)-1,2-dicarboxyethyl]amino]propylamino]butanedioic acid?
The InChIKey is QPCADAIREDAJBD-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H18N2O8/c14-8(15)4-6(10(18)19)12-2-1-3-13-7(11(20)21)5-9(16)17/h6-7,12-13H,1-5H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t6-,7-/m0/s1.
What are the key properties of (2S)-2-[3-[[(1S)-1,2-dicarboxyethyl]amino]propylamino]butanedioic acid?
(2S)-2-[3-[[(1S)-1,2-dicarboxyethyl]amino]propylamino]butanedioic acid has a molecular weight of 306.27 g/mol, XLogP of -1.59, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[(1S)-1,2-dicarboxyethyl]amino]propylamino]butanedioic acid is sourced from PubChem (CID 22955906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).