(2S)-4-methyl-2-[[1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]pentanoate

C17H29N3O4 — CID 7093682

IUPAC(2S)-4-methyl-2-[[1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)C1CCN(C(=O)[C@@H]2CCC[NH2+]2)CC1)C(=O)[O-]
InChIInChI=1S/C17H29N3O4/c1-11(2)10-14(17(23)24)19-15(21)12-5-8-20(9-6-12)16(22)13-4-3-7-18-13/h11-14,18H,3-10H2,1-2H3,(H,19,21)(H,23,24)/t13-,14-/m0/s1
InChIKeyJASDAZMYCXDNJO-KBPBESRZSA-N
MW339.44 g/mol
LogP-1.77
Rot. Bonds6

About (2S)-4-methyl-2-[[1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]pentanoate

(2S)-4-methyl-2-[[1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]pentanoate (PubChem CID 7093682) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]pentanoate.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]pentanoate
PubChem CID7093682
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Name(2S)-4-methyl-2-[[1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)C1CCN(C(=O)[C@@H]2CCC[NH2+]2)CC1)C(=O)[O-]
InChIInChI=1S/C17H29N3O4/c1-11(2)10-14(17(23)24)19-15(21)12-5-8-20(9-6-12)16(22)13-4-3-7-18-13/h11-14,18H,3-10H2,1-2H3,(H,19,21)(H,23,24)/t13-,14-/m0/s1
InChIKeyJASDAZMYCXDNJO-KBPBESRZSA-N
XLogP-1.77
TPSA106.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 5-1.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methyl-2-[[1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]pentanoate with MolForge

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Related Compounds

(2S)-4-methyl-2-[[1-[(2S)-pyrrolidine-2-carbonyl]piperidine-4-carbonyl]amino]pentanoic acid;hydrochloride
CID 44663757
(2S)-4-methyl-2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]pentanoate
CID 169278462
2-(cyclooctanecarbonylamino)-4-methylpentanoic acid
CID 65018915
(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid
CID 22872515
(2S)-2-[[(2S)-2-ethylpiperidine-1-carbonyl]amino]-4-methylpentanoate
CID 6956248
1-(cyclopropanecarbonyl)-N-(1-pyrrolidin-1-ylpropan-2-yl)piperidine-4-carboxamide
CID 171675755
N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]cyclopropanecarboxamide
CID 60776170
(2S)-2-(cyclopentylcarbamoylamino)-4-methylpentanoate
CID 6956773
N-propan-2-yl-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109144455
4-chloro-N-[4-methyl-1-oxo-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]pentan-2-yl]benzamide
CID 55469448
methyl 4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate
CID 79005645
1-(cyclopropanecarbonyl)-N-(4-hydroxybutan-2-yl)piperidine-4-carboxamide
CID 115283610

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]pentanoate?
The IUPAC name of (2S)-4-methyl-2-[[1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]pentanoate (CID 7093682) is (2S)-4-methyl-2-[[1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]pentanoate.
What is the SMILES notation for (2S)-4-methyl-2-[[1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]pentanoate?
The canonical SMILES for (2S)-4-methyl-2-[[1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]pentanoate is CC(C)C[C@H](NC(=O)C1CCN(C(=O)[C@@H]2CCC[NH2+]2)CC1)C(=O)[O-].
What is the InChIKey of (2S)-4-methyl-2-[[1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]pentanoate?
The InChIKey is JASDAZMYCXDNJO-KBPBESRZSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-11(2)10-14(17(23)24)19-15(21)12-5-8-20(9-6-12)16(22)13-4-3-7-18-13/h11-14,18H,3-10H2,1-2H3,(H,19,21)(H,23,24)/t13-,14-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]pentanoate?
(2S)-4-methyl-2-[[1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]pentanoate has a molecular weight of 339.44 g/mol, XLogP of -1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[1-[(2S)-pyrrolidin-1-ium-2-carbonyl]piperidine-4-carbonyl]amino]pentanoate is sourced from PubChem (CID 7093682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).