(2S)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-methylamino]-3-methylbutanoic acid

C15H29N3O3 — CID 178019993

IUPAC(2S)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)C(=O)N1CCC(CN(C)C)CC1
InChIInChI=1S/C15H29N3O3/c1-11(2)13(14(19)20)17(5)15(21)18-8-6-12(7-9-18)10-16(3)4/h11-13H,6-10H2,1-5H3,(H,19,20)/t13-/m0/s1
InChIKeyPNGOZTLNVLUDTO-ZDUSSCGKSA-N
MW299.42 g/mol
LogP1.42
Rot. Bonds5

About (2S)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-methylamino]-3-methylbutanoic acid

(2S)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-methylamino]-3-methylbutanoic acid (PubChem CID 178019993) has the molecular formula C15H29N3O3 and a molecular weight of 299.42 g/mol. Its IUPAC name is (2S)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-methylamino]-3-methylbutanoic acid
PubChem CID178019993
Molecular FormulaC15H29N3O3
Molecular Weight299.42 g/mol
Exact Mass299.22
IUPAC Name(2S)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C)C(=O)N1CCC(CN(C)C)CC1
InChIInChI=1S/C15H29N3O3/c1-11(2)13(14(19)20)17(5)15(21)18-8-6-12(7-9-18)10-16(3)4/h11-13H,6-10H2,1-5H3,(H,19,20)/t13-/m0/s1
InChIKeyPNGOZTLNVLUDTO-ZDUSSCGKSA-N
XLogP1.42
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-3,3-dimethylbutanoic acid
CID 116536942
(2R)-2-amino-1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-methylbutan-1-one
CID 79012715
(2S)-2-amino-1-[4-[(dimethylamino)methyl]piperidin-1-yl]propan-1-one
CID 61148515
2-[1-[methyl(propan-2-yl)carbamoyl]piperidin-4-yl]acetic acid
CID 79609047
2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-ethylamino]acetic acid
CID 54986151
(2R)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 103927826
N,N-dimethyl-1-[1-(3-methylbutan-2-yl)piperidin-4-yl]methanamine
CID 146262261
(3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylic acid
CID 137462517
1-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 103429730
1-[methyl(3-methylbutan-2-yl)carbamoyl]piperidine-4-carboxylic acid
CID 43570510
2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]butanoic acid
CID 54986104
4-[(dimethylamino)methyl]-N-methylpiperidine-1-carboxamide
CID 115583877

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-methylamino]-3-methylbutanoic acid (CID 178019993) is (2S)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-methylamino]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N(C)C(=O)N1CCC(CN(C)C)CC1.
What is the InChIKey of (2S)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-methylamino]-3-methylbutanoic acid?
The InChIKey is PNGOZTLNVLUDTO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-11(2)13(14(19)20)17(5)15(21)18-8-6-12(7-9-18)10-16(3)4/h11-13H,6-10H2,1-5H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-methylamino]-3-methylbutanoic acid?
(2S)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-methylamino]-3-methylbutanoic acid has a molecular weight of 299.42 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 178019993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).