(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid

C10H17N3O8 — CID 129078576

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid
SMILESN[C@@H](CN[C@@H](CN[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t4-,5-,6-/m0/s1
InChIKeyXFTWUNOVBCHBJR-ZLUOBGJFSA-N
MW307.26 g/mol
LogP-3.04
Rot. Bonds11

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid (PubChem CID 129078576) has the molecular formula C10H17N3O8 and a molecular weight of 307.26 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid
PubChem CID129078576
Molecular FormulaC10H17N3O8
Molecular Weight307.26 g/mol
Exact Mass307.10
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid
SMILESN[C@@H](CN[C@@H](CN[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t4-,5-,6-/m0/s1
InChIKeyXFTWUNOVBCHBJR-ZLUOBGJFSA-N
XLogP-3.04
TPSA199.28 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.26
LogP ≤ 5-3.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid with MolForge

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Related Compounds

2-[(2-carboxy-2-hydroxyethyl)amino]butanedioic acid
CID 86177023
(2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid
CID 87433801
(2S)-2-[[3-[[(1S)-1,2-dicarboxyethyl]amino]-2-methylpropyl]amino]butanedioic acid
CID 18394492
(2S)-2-[(3-amino-2-hydroxypropyl)amino]butanedioic acid
CID 131850253
(2S)-2-[[(2S)-2-hydroxypropyl]amino]butanedioic acid
CID 57178792
(2S)-2-(2-chloropropylamino)butanedioic acid
CID 87454603
(2R)-2-amino-3-[[(1R)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid
CID 129078605
(2S)-2-amino-3-[[(1S)-2-[[(2S)-1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]amino]-1-carboxyethyl]amino]propanoic acid
CID 129078617
2-[[2-(1,2-dicarboxyethylamino)-2-hydroxyethyl]amino]butanedioic acid
CID 20776652
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 175785788
(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 145454690
(2S)-2-(2-aminoethylamino)butanedioic acid;hydrochloride
CID 171935544

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid (CID 129078576) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid is N[C@@H](CN[C@@H](CN[C@@H](CC(=O)O)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid?
The InChIKey is XFTWUNOVBCHBJR-ZLUOBGJFSA-N. The full InChI is InChI=1S/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t4-,5-,6-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid has a molecular weight of 307.26 g/mol, XLogP of -3.04, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-2-carboxyethyl]amino]-2-carboxyethyl]amino]butanedioic acid is sourced from PubChem (CID 129078576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).