(2S)-2-[[(3S)-1-butanoylpiperidine-3-carbonyl]amino]heptanoic acid

C17H30N2O4 — CID 97337442

IUPAC(2S)-2-[[(3S)-1-butanoylpiperidine-3-carbonyl]amino]heptanoic acid
SMILESCCCCC[C@H](NC(=O)[C@H]1CCCN(C(=O)CCC)C1)C(=O)O
InChIInChI=1S/C17H30N2O4/c1-3-5-6-10-14(17(22)23)18-16(21)13-9-7-11-19(12-13)15(20)8-4-2/h13-14H,3-12H2,1-2H3,(H,18,21)(H,22,23)/t13-,14-/m0/s1
InChIKeyWQTLRPHMALHNTP-KBPBESRZSA-N
MW326.44 g/mol
LogP2.17
Rot. Bonds9

About (2S)-2-[[(3S)-1-butanoylpiperidine-3-carbonyl]amino]heptanoic acid

(2S)-2-[[(3S)-1-butanoylpiperidine-3-carbonyl]amino]heptanoic acid (PubChem CID 97337442) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1-butanoylpiperidine-3-carbonyl]amino]heptanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-1-butanoylpiperidine-3-carbonyl]amino]heptanoic acid
PubChem CID97337442
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name(2S)-2-[[(3S)-1-butanoylpiperidine-3-carbonyl]amino]heptanoic acid
SMILESCCCCC[C@H](NC(=O)[C@H]1CCCN(C(=O)CCC)C1)C(=O)O
InChIInChI=1S/C17H30N2O4/c1-3-5-6-10-14(17(22)23)18-16(21)13-9-7-11-19(12-13)15(20)8-4-2/h13-14H,3-12H2,1-2H3,(H,18,21)(H,22,23)/t13-,14-/m0/s1
InChIKeyWQTLRPHMALHNTP-KBPBESRZSA-N
XLogP2.17
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1-butanoylpiperidine-3-carbonyl)amino]hexanoic acid
CID 120614310
(2R)-2-[(1-butanoylpiperidine-3-carbonyl)amino]-4-methylpentanoic acid
CID 119363635
2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119165985
2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-methylpentanoic acid
CID 119212197
2-[[1-(dimethylcarbamoyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 43630634
(3S)-1-octanoyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]piperidine-3-carboxamide
CID 135300976
(2S)-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]hexanoic acid
CID 120615417
(3R)-1-hexanoylpiperidine-3-carboxylic acid
CID 28880755
3-[(1-butanoylpiperidine-3-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
CID 119219172
N-(3-aminopropyl)-1-butanoylpiperidine-3-carboxamide;hydrochloride
CID 119407805
(2S)-2-(cyclohexanecarbonylamino)-6-(dodecanoylamino)hexanoic acid
CID 101218387
1-(3-aminopropanoyl)-N-pentan-2-ylpiperidine-3-carboxamide;hydrochloride
CID 119311679

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1-butanoylpiperidine-3-carbonyl]amino]heptanoic acid?
The IUPAC name of (2S)-2-[[(3S)-1-butanoylpiperidine-3-carbonyl]amino]heptanoic acid (CID 97337442) is (2S)-2-[[(3S)-1-butanoylpiperidine-3-carbonyl]amino]heptanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-1-butanoylpiperidine-3-carbonyl]amino]heptanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-1-butanoylpiperidine-3-carbonyl]amino]heptanoic acid is CCCCC[C@H](NC(=O)[C@H]1CCCN(C(=O)CCC)C1)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S)-1-butanoylpiperidine-3-carbonyl]amino]heptanoic acid?
The InChIKey is WQTLRPHMALHNTP-KBPBESRZSA-N. The full InChI is InChI=1S/C17H30N2O4/c1-3-5-6-10-14(17(22)23)18-16(21)13-9-7-11-19(12-13)15(20)8-4-2/h13-14H,3-12H2,1-2H3,(H,18,21)(H,22,23)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-1-butanoylpiperidine-3-carbonyl]amino]heptanoic acid?
(2S)-2-[[(3S)-1-butanoylpiperidine-3-carbonyl]amino]heptanoic acid has a molecular weight of 326.44 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-1-butanoylpiperidine-3-carbonyl]amino]heptanoic acid is sourced from PubChem (CID 97337442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).