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

C8H13NO6 — CID 18664115

IUPAC(2S)-2-[bis(carboxymethyl)amino]butanoic acid
SMILESCC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C8H13NO6/c1-2-5(8(14)15)9(3-6(10)11)4-7(12)13/h5H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t5-/m0/s1
InChIKeyNYHDVGAVQFUVMP-YFKPBYRVSA-N
MW219.19 g/mol
LogP-0.68
Rot. Bonds7

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

(2S)-2-[bis(carboxymethyl)amino]butanoic acid (PubChem CID 18664115) has the molecular formula C8H13NO6 and a molecular weight of 219.19 g/mol. Its IUPAC name is (2S)-2-[bis(carboxymethyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(carboxymethyl)amino]butanoic acid
PubChem CID18664115
Molecular FormulaC8H13NO6
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC Name(2S)-2-[bis(carboxymethyl)amino]butanoic acid
SMILESCC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C8H13NO6/c1-2-5(8(14)15)9(3-6(10)11)4-7(12)13/h5H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t5-/m0/s1
InChIKeyNYHDVGAVQFUVMP-YFKPBYRVSA-N
XLogP-0.68
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[bis(carboxymethyl)amino]butanoic acid
CID 22935674
2-[bis(sulfanylmethyl)amino]butanoic acid
CID 101497957
trisodium;(2S)-2-[bis(carboxymethyl)amino]-3-hydroxypropanoic acid
CID 91979731
copper 2-[bis(carboxymethyl)amino]pentanedioic acid
CID 91664372
2-[bis(carboxymethyl)amino]-4-chlorobutanoic acid
CID 123429639
2-[ethyl(phosphonomethyl)amino]butanoic acid
CID 88684693
2-[bis(3-methylbutyl)amino]butanoic acid
CID 107870312
2-[ethyl(2-hydroxyethyl)amino]butanoic acid
CID 60981042
2-[bis(formyloxymethyl)amino]butanoic acid
CID 89457542
2-[butan-2-yl(2-methylpropyl)amino]acetic acid
CID 60835163
2-[2-carboxyethyl-[3-(dimethylamino)propyl]amino]butanoic acid
CID 82330401
(2R)-2-(dibenzylamino)butanoic acid
CID 141083038

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(carboxymethyl)amino]butanoic acid?
The IUPAC name of (2S)-2-[bis(carboxymethyl)amino]butanoic acid (CID 18664115) is (2S)-2-[bis(carboxymethyl)amino]butanoic acid.
What is the SMILES notation for (2S)-2-[bis(carboxymethyl)amino]butanoic acid?
The canonical SMILES for (2S)-2-[bis(carboxymethyl)amino]butanoic acid is CC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of (2S)-2-[bis(carboxymethyl)amino]butanoic acid?
The InChIKey is NYHDVGAVQFUVMP-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13NO6/c1-2-5(8(14)15)9(3-6(10)11)4-7(12)13/h5H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15)/t5-/m0/s1.
What are the key properties of (2S)-2-[bis(carboxymethyl)amino]butanoic acid?
(2S)-2-[bis(carboxymethyl)amino]butanoic acid has a molecular weight of 219.19 g/mol, XLogP of -0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(carboxymethyl)amino]butanoic acid is sourced from PubChem (CID 18664115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).