2-[carboxymethyl(propan-2-yl)amino]-3-methylbutanoic acid

C20H38N2O8 — CID 87096245

IUPAC2-[carboxymethyl(propan-2-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(CC(=O)O)C(C)C.CC(C)C(C(=O)O)N(CC(=O)O)C(C)C
InChIInChI=1S/2C10H19NO4/c2*1-6(2)9(10(14)15)11(7(3)4)5-8(12)13/h2*6-7,9H,5H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyGJPTVCFJBBOPCC-UHFFFAOYSA-N
MW434.53 g/mol
LogP1.78
Rot. Bonds12

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

2-[carboxymethyl(propan-2-yl)amino]-3-methylbutanoic acid (PubChem CID 87096245) has the molecular formula C20H38N2O8 and a molecular weight of 434.53 g/mol. Its IUPAC name is 2-[carboxymethyl(propan-2-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[carboxymethyl(propan-2-yl)amino]-3-methylbutanoic acid
PubChem CID87096245
Molecular FormulaC20H38N2O8
Molecular Weight434.53 g/mol
Exact Mass434.26
IUPAC Name2-[carboxymethyl(propan-2-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(CC(=O)O)C(C)C.CC(C)C(C(=O)O)N(CC(=O)O)C(C)C
InChIInChI=1S/2C10H19NO4/c2*1-6(2)9(10(14)15)11(7(3)4)5-8(12)13/h2*6-7,9H,5H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyGJPTVCFJBBOPCC-UHFFFAOYSA-N
XLogP1.78
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[bis(carboxymethyl)amino]-3-methylbutanoic acid
CID 23422375
2-[butan-2-yl(propan-2-yl)amino]acetic acid
CID 60839836
2-[1-cyclopropylethyl(propan-2-yl)amino]acetic acid
CID 65057237
2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid
CID 20993417
2-[[1-(dimethylamino)-1-oxopropan-2-yl]-propan-2-ylamino]acetic acid
CID 60838093
(2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid
CID 87461807
2-[2-carboxypropyl(3-oxobutan-2-yl)amino]-3-methylbutanoic acid
CID 82329385
2-[amino(propan-2-yl)amino]acetic acid
CID 10887948
2-(dimethylamino)-3-methylbutanoic acid;hydrochloride
CID 71299250
2-[propan-2-yl-[1-(4-propan-2-ylphenyl)ethyl]amino]acetic acid
CID 65057052
(2S)-2-[1-carboxyethyl(carboxymethyl)amino]-3-hydroxypropanoic acid
CID 139761783
2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-3-methylbutanoic acid
CID 55004791

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(propan-2-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[carboxymethyl(propan-2-yl)amino]-3-methylbutanoic acid (CID 87096245) is 2-[carboxymethyl(propan-2-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[carboxymethyl(propan-2-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[carboxymethyl(propan-2-yl)amino]-3-methylbutanoic acid is CC(C)C(C(=O)O)N(CC(=O)O)C(C)C.CC(C)C(C(=O)O)N(CC(=O)O)C(C)C.
What is the InChIKey of 2-[carboxymethyl(propan-2-yl)amino]-3-methylbutanoic acid?
The InChIKey is GJPTVCFJBBOPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H19NO4/c2*1-6(2)9(10(14)15)11(7(3)4)5-8(12)13/h2*6-7,9H,5H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 2-[carboxymethyl(propan-2-yl)amino]-3-methylbutanoic acid?
2-[carboxymethyl(propan-2-yl)amino]-3-methylbutanoic acid has a molecular weight of 434.53 g/mol, XLogP of 1.78, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(propan-2-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 87096245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).