(2S)-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]hexanoic acid

C15H29N3O3 — CID 107146078

IUPAC(2S)-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)N(C)CC1CCN(C)CC1)C(=O)O
InChIInChI=1S/C15H29N3O3/c1-4-5-6-13(14(19)20)16-15(21)18(3)11-12-7-9-17(2)10-8-12/h12-13H,4-11H2,1-3H3,(H,16,21)(H,19,20)/t13-/m0/s1
InChIKeySEUMNLZAHSDRJV-ZDUSSCGKSA-N
MW299.42 g/mol
LogP1.61
Rot. Bonds7

About (2S)-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]hexanoic acid

(2S)-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]hexanoic acid (PubChem CID 107146078) has the molecular formula C15H29N3O3 and a molecular weight of 299.42 g/mol. Its IUPAC name is (2S)-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]hexanoic acid
PubChem CID107146078
Molecular FormulaC15H29N3O3
Molecular Weight299.42 g/mol
Exact Mass299.22
IUPAC Name(2S)-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)N(C)CC1CCN(C)CC1)C(=O)O
InChIInChI=1S/C15H29N3O3/c1-4-5-6-13(14(19)20)16-15(21)18(3)11-12-7-9-17(2)10-8-12/h12-13H,4-11H2,1-3H3,(H,16,21)(H,19,20)/t13-/m0/s1
InChIKeySEUMNLZAHSDRJV-ZDUSSCGKSA-N
XLogP1.61
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-hydroxy-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]butanoic acid
CID 107827740
(2R)-4-methyl-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]pentanoic acid
CID 63234972
(2S)-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanedioic acid
CID 63274978
(2R)-5-amino-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]-5-oxopentanoic acid
CID 107830868
2-cyclopropyl-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]acetic acid
CID 63235139
(2S)-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanoic acid
CID 107567233
(2S)-2-[[cyclopentylmethyl(methyl)carbamoyl]amino]pentanedioic acid
CID 63657379
2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 79315116
(2S,3S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid
CID 63275285
(2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid
CID 63275109
(2R)-2-[[cyclopropylmethyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80757557
(2S)-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]pentanedioic acid
CID 63707575

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]hexanoic acid (CID 107146078) is (2S)-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)N(C)CC1CCN(C)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]hexanoic acid?
The InChIKey is SEUMNLZAHSDRJV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-4-5-6-13(14(19)20)16-15(21)18(3)11-12-7-9-17(2)10-8-12/h12-13H,4-11H2,1-3H3,(H,16,21)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]hexanoic acid?
(2S)-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]hexanoic acid has a molecular weight of 299.42 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]hexanoic acid is sourced from PubChem (CID 107146078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).