2-[bis(carboxymethyl)amino]-3-methylbutanoic acid

C9H15NO6 — CID 23422375

IUPAC2-[bis(carboxymethyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H15NO6/c1-5(2)8(9(15)16)10(3-6(11)12)4-7(13)14/h5,8H,3-4H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyMNKCOPCEKKDGGV-UHFFFAOYSA-N
MW233.22 g/mol
LogP-0.43
Rot. Bonds7

About 2-[bis(carboxymethyl)amino]-3-methylbutanoic acid

2-[bis(carboxymethyl)amino]-3-methylbutanoic acid (PubChem CID 23422375) has the molecular formula C9H15NO6 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-3-methylbutanoic acid
PubChem CID23422375
Molecular FormulaC9H15NO6
Molecular Weight233.22 g/mol
Exact Mass233.09
IUPAC Name2-[bis(carboxymethyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H15NO6/c1-5(2)8(9(15)16)10(3-6(11)12)4-7(13)14/h5,8H,3-4H2,1-2H3,(H,11,12)(H,13,14)(H,15,16)
InChIKeyMNKCOPCEKKDGGV-UHFFFAOYSA-N
XLogP-0.43
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[carboxymethyl(propan-2-yl)amino]-3-methylbutanoic acid
CID 87096245
(2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid
CID 87461807
2-[bis(2,3-dihydroxypropyl)amino]-3-methylbutanoic acid
CID 23364153
2-[2-hydroxyethyl(propyl)amino]-3-methylbutanoic acid
CID 61425240
2-(dimethylamino)-3-methylbutanoic acid;hydrochloride
CID 71299250
2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propanoic acid
CID 122536186
(2S)-2-[bis(carboxymethyl)amino]butanoic acid
CID 18664115
calcium;magnesium;2-[carboxymethyl(1-hydroxyethyl)amino]acetic acid;hydride
CID 173019440
2-[3-[bis(carboxymethyl)amino]butan-2-yl-(carboxymethyl)amino]acetic acid;butane-2,3-diamine
CID 23020639
2-[bis(carboxymethyl)amino]butanoic acid
CID 22935674
2-[2-[2-[1-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid
CID 19033802
2-[bis(carboxymethyl)amino]-2-(methylamino)acetic acid
CID 88607946

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-3-methylbutanoic acid (CID 23422375) is 2-[bis(carboxymethyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-3-methylbutanoic acid is CC(C)C(C(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-3-methylbutanoic acid?
The InChIKey is MNKCOPCEKKDGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO6/c1-5(2)8(9(15)16)10(3-6(11)12)4-7(13)14/h5,8H,3-4H2,1-2H3,(H,11,12)(H,13,14)(H,15,16).
What are the key properties of 2-[bis(carboxymethyl)amino]-3-methylbutanoic acid?
2-[bis(carboxymethyl)amino]-3-methylbutanoic acid has a molecular weight of 233.22 g/mol, XLogP of -0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 23422375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).