(2S,3S)-3-formyl-4-methyl-2-(methylamino)pentanoic acid

C8H15NO3 — CID 87990992

IUPAC(2S,3S)-3-formyl-4-methyl-2-(methylamino)pentanoic acid
SMILESCN[C@H](C(=O)O)[C@@H](C=O)C(C)C
InChIInChI=1S/C8H15NO3/c1-5(2)6(4-10)7(9-3)8(11)12/h4-7,9H,1-3H3,(H,11,12)/t6-,7-/m0/s1
InChIKeyQPZSBNNMTIUEAD-BQBZGAKWSA-N
MW173.21 g/mol
LogP0.13
Rot. Bonds5

About (2S,3S)-3-formyl-4-methyl-2-(methylamino)pentanoic acid

(2S,3S)-3-formyl-4-methyl-2-(methylamino)pentanoic acid (PubChem CID 87990992) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (2S,3S)-3-formyl-4-methyl-2-(methylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-formyl-4-methyl-2-(methylamino)pentanoic acid
PubChem CID87990992
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(2S,3S)-3-formyl-4-methyl-2-(methylamino)pentanoic acid
SMILESCN[C@H](C(=O)O)[C@@H](C=O)C(C)C
InChIInChI=1S/C8H15NO3/c1-5(2)6(4-10)7(9-3)8(11)12/h4-7,9H,1-3H3,(H,11,12)/t6-,7-/m0/s1
InChIKeyQPZSBNNMTIUEAD-BQBZGAKWSA-N
XLogP0.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-methyl-2-(methylamino)butanoic acid
CID 161459292
3-methyl-2-(methylamino)butanoic acid
CID 4378
3,4-dimethyl-2-(methylamino)pentanoic acid
CID 15385160
(3S)-3-hydroxy-2-(methylamino)butanoic acid
CID 130189259
(2S,3R)-2-hydroxy-3-(methylamino)butanedioic acid
CID 170652608
3-(dimethylamino)-4-methyl-2-(methylamino)pentanoic acid
CID 116914027
2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 15601072
(2S)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 87326965
(3S)-2-hydroxy-3-(methylamino)butanedioic acid;hydrochloride
CID 88679136
(2R)-3,3-difluoro-2-(methylamino)propanoic acid
CID 150436276
(2R,3S)-3-methyl-2-(methylamino)pentanoic acid;hydrochloride
CID 122173693
(3R)-2-formamido-3-hydroxybutanoic acid
CID 154963962

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-formyl-4-methyl-2-(methylamino)pentanoic acid?
The IUPAC name of (2S,3S)-3-formyl-4-methyl-2-(methylamino)pentanoic acid (CID 87990992) is (2S,3S)-3-formyl-4-methyl-2-(methylamino)pentanoic acid.
What is the SMILES notation for (2S,3S)-3-formyl-4-methyl-2-(methylamino)pentanoic acid?
The canonical SMILES for (2S,3S)-3-formyl-4-methyl-2-(methylamino)pentanoic acid is CN[C@H](C(=O)O)[C@@H](C=O)C(C)C.
What is the InChIKey of (2S,3S)-3-formyl-4-methyl-2-(methylamino)pentanoic acid?
The InChIKey is QPZSBNNMTIUEAD-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H15NO3/c1-5(2)6(4-10)7(9-3)8(11)12/h4-7,9H,1-3H3,(H,11,12)/t6-,7-/m0/s1.
What are the key properties of (2S,3S)-3-formyl-4-methyl-2-(methylamino)pentanoic acid?
(2S,3S)-3-formyl-4-methyl-2-(methylamino)pentanoic acid has a molecular weight of 173.21 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-formyl-4-methyl-2-(methylamino)pentanoic acid is sourced from PubChem (CID 87990992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).