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

C12H20N2O8 — CID 18394492

IUPAC(2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid
SMILESCC(CN[C@@H](CC(=O)O)C(=O)O)CN[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O8/c1-6(4-13-7(11(19)20)2-9(15)16)5-14-8(12(21)22)3-10(17)18/h6-8,13-14H,2-5H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t7-,8-/m0/s1
InChIKeyPIIZCZNBXYUEGA-YUMQZZPRSA-N
MW320.30 g/mol
LogP-1.34
Rot. Bonds12

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

(2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid (PubChem CID 18394492) has the molecular formula C12H20N2O8 and a molecular weight of 320.30 g/mol. Its IUPAC name is (2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid
PubChem CID18394492
Molecular FormulaC12H20N2O8
Molecular Weight320.30 g/mol
Exact Mass320.12
IUPAC Name(2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid
SMILESCC(CN[C@@H](CC(=O)O)C(=O)O)CN[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C12H20N2O8/c1-6(4-13-7(11(19)20)2-9(15)16)5-14-8(12(21)22)3-10(17)18/h6-8,13-14H,2-5H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t7-,8-/m0/s1
InChIKeyPIIZCZNBXYUEGA-YUMQZZPRSA-N
XLogP-1.34
TPSA173.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.30
LogP ≤ 5-1.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid with MolForge

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Related Compounds

(2S)-2-(2-chloropropylamino)butanedioic acid
CID 87454603
(2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid
CID 57178792
2-[2-(1,2-dicarboxyethylamino)propylamino]butanedioic acid
CID 22590659
2-[(2-carboxy-2-hydroxyethyl)amino]butanedioic acid
CID 86177023
2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid
CID 20776652
(2S)-2-[(3-amino-2-hydroxypropyl)amino]butanedioic acid
CID 131850253
(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid
CID 129078576
(2S)-2-(2,4-dimethylpentylamino)-4-methylpentanoic acid
CID 122037109
2-[2-[2-(1-carboxypropan-2-ylamino)ethylamino]ethylamino]butanedioic acid
CID 59510977
3-(2-hydroxypropylamino)-4-oxopentanoic acid
CID 82322643
2-(2,2,4-trimethylpentylamino)butanedioic acid
CID 115144502
(2S)-2-(2-aminoethylamino)butanedioic acid;hydrochloride
CID 171935544

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid (CID 18394492) is (2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid is CC(CN[C@@H](CC(=O)O)C(=O)O)CN[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid?
The InChIKey is PIIZCZNBXYUEGA-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H20N2O8/c1-6(4-13-7(11(19)20)2-9(15)16)5-14-8(12(21)22)3-10(17)18/h6-8,13-14H,2-5H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid?
(2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid has a molecular weight of 320.30 g/mol, XLogP of -1.34, 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]-2-methylpropyl]amino]butanedioic acid is sourced from PubChem (CID 18394492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).