(2S)-2-[bis(carboxymethyl)amino]pentanedioic acid

C9H13NO8 — CID 18711581

IUPAC(2S)-2-[bis(carboxymethyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t5-/m0/s1
InChIKeyVCVKIIDXVWEWSZ-YFKPBYRVSA-N
MW263.20 g/mol
LogP-1.22
Rot. Bonds9

About (2S)-2-[bis(carboxymethyl)amino]pentanedioic acid

(2S)-2-[bis(carboxymethyl)amino]pentanedioic acid (PubChem CID 18711581) has the molecular formula C9H13NO8 and a molecular weight of 263.20 g/mol. Its IUPAC name is (2S)-2-[bis(carboxymethyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[bis(carboxymethyl)amino]pentanedioic acid
PubChem CID18711581
Molecular FormulaC9H13NO8
Molecular Weight263.20 g/mol
Exact Mass263.06
IUPAC Name(2S)-2-[bis(carboxymethyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t5-/m0/s1
InChIKeyVCVKIIDXVWEWSZ-YFKPBYRVSA-N
XLogP-1.22
TPSA152.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(carboxymethyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[bis(carboxymethyl)amino]pentanedioic acid (CID 18711581) is (2S)-2-[bis(carboxymethyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[bis(carboxymethyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[bis(carboxymethyl)amino]pentanedioic acid is O=C(O)CC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of (2S)-2-[bis(carboxymethyl)amino]pentanedioic acid?
The InChIKey is VCVKIIDXVWEWSZ-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H13NO8/c11-6(12)2-1-5(9(17)18)10(3-7(13)14)4-8(15)16/h5H,1-4H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/t5-/m0/s1.
What are the key properties of (2S)-2-[bis(carboxymethyl)amino]pentanedioic acid?
(2S)-2-[bis(carboxymethyl)amino]pentanedioic acid has a molecular weight of 263.20 g/mol, XLogP of -1.22, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(carboxymethyl)amino]pentanedioic acid is sourced from PubChem (CID 18711581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).