2-[[(2S)-2,4-dimethylpentanoyl]amino]acetic acid

C9H17NO3 — CID 134236014

IUPAC2-[[(2S)-2,4-dimethylpentanoyl]amino]acetic acid
SMILESCC(C)C[C@H](C)C(=O)NCC(=O)O
InChIInChI=1S/C9H17NO3/c1-6(2)4-7(3)9(13)10-5-8(11)12/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12)/t7-/m0/s1
InChIKeyNSYSFSLRCRMJIV-ZETCQYMHSA-N
MW187.24 g/mol
LogP0.87
Rot. Bonds5

About 2-[[(2S)-2,4-dimethylpentanoyl]amino]acetic acid

2-[[(2S)-2,4-dimethylpentanoyl]amino]acetic acid (PubChem CID 134236014) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-[[(2S)-2,4-dimethylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2,4-dimethylpentanoyl]amino]acetic acid
PubChem CID134236014
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name2-[[(2S)-2,4-dimethylpentanoyl]amino]acetic acid
SMILESCC(C)C[C@H](C)C(=O)NCC(=O)O
InChIInChI=1S/C9H17NO3/c1-6(2)4-7(3)9(13)10-5-8(11)12/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12)/t7-/m0/s1
InChIKeyNSYSFSLRCRMJIV-ZETCQYMHSA-N
XLogP0.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetic acid
CID 7009642
sodium;2-[[(2S)-2-(2,2-dimethylhydrazinyl)-4-methylpentanoyl]amino]acetic acid;hydroxide
CID 172768548
2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
CID 145457797
2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]propanoyl]amino]acetic acid
CID 175735933
2-[[2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetic acid
CID 11394267
(2S)-2-(carboxymethylamino)-4-methylpentanoic acid
CID 15691184
2-[[(3S)-2-hydroxy-5-methyl-3-(methylamino)hexanoyl]amino]acetic acid
CID 58605317
2-[[(2S)-4-methyl-2-(undecanoylamino)pentanoyl]amino]acetic acid
CID 101117017
2-[[2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 22336890
2-(2-sulfanylpropanoylamino)acetic acid
CID 5483
2-[[(2S)-2-(6-aminohexanoylamino)-4-methylpentanoyl]amino]acetic acid
CID 89183168
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18236598

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2,4-dimethylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2,4-dimethylpentanoyl]amino]acetic acid (CID 134236014) is 2-[[(2S)-2,4-dimethylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2,4-dimethylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2,4-dimethylpentanoyl]amino]acetic acid is CC(C)C[C@H](C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2,4-dimethylpentanoyl]amino]acetic acid?
The InChIKey is NSYSFSLRCRMJIV-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO3/c1-6(2)4-7(3)9(13)10-5-8(11)12/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12)/t7-/m0/s1.
What are the key properties of 2-[[(2S)-2,4-dimethylpentanoyl]amino]acetic acid?
2-[[(2S)-2,4-dimethylpentanoyl]amino]acetic acid has a molecular weight of 187.24 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2,4-dimethylpentanoyl]amino]acetic acid is sourced from PubChem (CID 134236014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).