(2S)-2-[bis(carboxymethyl)amino]-4-methylpentanoic acid

C10H17NO6 — CID 18664113

IUPAC(2S)-2-[bis(carboxymethyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C10H17NO6/c1-6(2)3-7(10(16)17)11(4-8(12)13)5-9(14)15/h6-7H,3-5H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t7-/m0/s1
InChIKeyLPGPRNYMGVKLLK-ZETCQYMHSA-N
MW247.25 g/mol
LogP-0.04
Rot. Bonds8

About (2S)-2-[bis(carboxymethyl)amino]-4-methylpentanoic acid

(2S)-2-[bis(carboxymethyl)amino]-4-methylpentanoic acid (PubChem CID 18664113) has the molecular formula C10H17NO6 and a molecular weight of 247.25 g/mol. Its IUPAC name is (2S)-2-[bis(carboxymethyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(carboxymethyl)amino]-4-methylpentanoic acid
PubChem CID18664113
Molecular FormulaC10H17NO6
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Name(2S)-2-[bis(carboxymethyl)amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C10H17NO6/c1-6(2)3-7(10(16)17)11(4-8(12)13)5-9(14)15/h6-7H,3-5H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t7-/m0/s1
InChIKeyLPGPRNYMGVKLLK-ZETCQYMHSA-N
XLogP-0.04
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-4-methylpentanoic acid
CID 7010555
(2S)-2-(dimethylamino)-4-methylpentanoic acid
CID 11658330
n,n-Dimethylisoleucine
CID 11768849
(2R)-2-(dimethylamino)-4-methylpentanoic acid
CID 21030588
(2S)-2-cyclopropyl-2-(dimethylamino)acetic acid
CID 53685599
1-Carboxyethylleucine
CID 53752255
1-Carboxyethylisoleucine
CID 146171344
N-Dimethylleucin
CID 575134
N-Dimethylisoleucin
CID 18690829
N-Acetyl-N-methyl-L-leucine
CID 10877862
(2S)-2-(ethylamino)-4-methylpentanoic acid
CID 11367161
N-(Carboxymethyl)-L-leucine
CID 15691184

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(carboxymethyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[bis(carboxymethyl)amino]-4-methylpentanoic acid (CID 18664113) is (2S)-2-[bis(carboxymethyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[bis(carboxymethyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[bis(carboxymethyl)amino]-4-methylpentanoic acid is CC(C)C[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of (2S)-2-[bis(carboxymethyl)amino]-4-methylpentanoic acid?
The InChIKey is LPGPRNYMGVKLLK-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17NO6/c1-6(2)3-7(10(16)17)11(4-8(12)13)5-9(14)15/h6-7H,3-5H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-2-[bis(carboxymethyl)amino]-4-methylpentanoic acid?
(2S)-2-[bis(carboxymethyl)amino]-4-methylpentanoic acid has a molecular weight of 247.25 g/mol, XLogP of -0.04, 8 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]-4-methylpentanoic acid is sourced from PubChem (CID 18664113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).