(2S)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-3-methylpentanoic acid

C12H20N2O3 — CID 104921445

IUPAC(2S)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N1CC=CCC1)C(=O)O
InChIInChI=1S/C12H20N2O3/c1-3-9(2)10(11(15)16)13-12(17)14-7-5-4-6-8-14/h4-5,9-10H,3,6-8H2,1-2H3,(H,13,17)(H,15,16)/t9?,10-/m0/s1
InChIKeyFYVDJHHNTGTGER-AXDSSHIGSA-N
MW240.30 g/mol
LogP1.46
Rot. Bonds4

About (2S)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-3-methylpentanoic acid

(2S)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-3-methylpentanoic acid (PubChem CID 104921445) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2S)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-3-methylpentanoic acid
PubChem CID104921445
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name(2S)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)N1CC=CCC1)C(=O)O
InChIInChI=1S/C12H20N2O3/c1-3-9(2)10(11(15)16)13-12(17)14-7-5-4-6-8-14/h4-5,9-10H,3,6-8H2,1-2H3,(H,13,17)(H,15,16)/t9?,10-/m0/s1
InChIKeyFYVDJHHNTGTGER-AXDSSHIGSA-N
XLogP1.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoic acid
CID 51420775
2-(3,6-dihydro-2H-pyridine-1-carbonylamino)pentanoic acid
CID 114411673
(2R)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)pentanoic acid
CID 107567733
3-methyl-2-(piperazine-1-carbonylamino)pentanoic acid
CID 61405662
2-[(3-methoxypiperidine-1-carbonyl)amino]-3-methylpentanoic acid
CID 102963015
(2S)-3-methyl-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]pentanoic acid
CID 103500332
(2S)-2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-3-methylpentanoic acid
CID 62931544
2-[(2-ethylmorpholine-4-carbonyl)amino]-3-methylpentanoic acid
CID 61203036
(2S,3S)-2-[(4-aminopiperidine-1-carbonyl)amino]-3-methylpentanoic acid
CID 61402964
(2S)-2-[(4-ethylpiperidine-1-carbonyl)amino]-3-methylpentanoic acid
CID 61422004
(2S,3S)-3-methyl-2-[(3,3,4-trimethylpiperazine-1-carbonyl)amino]pentanoic acid
CID 63614221
(2S,3S)-2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonylamino)-3-methylpentanoic acid
CID 63155222

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-3-methylpentanoic acid?
The IUPAC name of (2S)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-3-methylpentanoic acid (CID 104921445) is (2S)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)N1CC=CCC1)C(=O)O.
What is the InChIKey of (2S)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-3-methylpentanoic acid?
The InChIKey is FYVDJHHNTGTGER-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-3-9(2)10(11(15)16)13-12(17)14-7-5-4-6-8-14/h4-5,9-10H,3,6-8H2,1-2H3,(H,13,17)(H,15,16)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-3-methylpentanoic acid?
(2S)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-3-methylpentanoic acid has a molecular weight of 240.30 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-3-methylpentanoic acid is sourced from PubChem (CID 104921445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).