(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butanedioic acid

C7H12N2O6 — CID 7016057

IUPAC(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butanedioic acid
SMILESN[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C7H12N2O6/c8-3(2-10)6(13)9-4(7(14)15)1-5(11)12/h3-4,10H,1-2,8H2,(H,9,13)(H,11,12)(H,14,15)/t3-,4-/m0/s1
InChIKeyVBKBDLMWICBSCY-IMJSIDKUSA-N
MW220.18 g/mol
LogP-2.65
Rot. Bonds6

About (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butanedioic acid (PubChem CID 7016057) has the molecular formula C7H12N2O6 and a molecular weight of 220.18 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butanedioic acid
PubChem CID7016057
Molecular FormulaC7H12N2O6
Molecular Weight220.18 g/mol
Exact Mass220.07
IUPAC Name(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butanedioic acid
SMILESN[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C7H12N2O6/c8-3(2-10)6(13)9-4(7(14)15)1-5(11)12/h3-4,10H,1-2,8H2,(H,9,13)(H,11,12)(H,14,15)/t3-,4-/m0/s1
InChIKeyVBKBDLMWICBSCY-IMJSIDKUSA-N
XLogP-2.65
TPSA149.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 5-2.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butanedioic acid (CID 7016057) is (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butanedioic acid is N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butanedioic acid?
The InChIKey is VBKBDLMWICBSCY-IMJSIDKUSA-N. The full InChI is InChI=1S/C7H12N2O6/c8-3(2-10)6(13)9-4(7(14)15)1-5(11)12/h3-4,10H,1-2,8H2,(H,9,13)(H,11,12)(H,14,15)/t3-,4-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butanedioic acid has a molecular weight of 220.18 g/mol, XLogP of -2.65, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 7016057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).