(2S,3S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-methylpentanoic acid

C15H29N3O3 — CID 107164847

IUPAC(2S,3S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCC1(C)CCN(C)CC1)C(=O)O
InChIInChI=1S/C15H29N3O3/c1-5-11(2)12(13(19)20)17-14(21)16-10-15(3)6-8-18(4)9-7-15/h11-12H,5-10H2,1-4H3,(H,19,20)(H2,16,17,21)/t11-,12-/m0/s1
InChIKeyOJBMGRRPGBDWCR-RYUDHWBXSA-N
MW299.42 g/mol
LogP1.52
Rot. Bonds6

About (2S,3S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-methylpentanoic acid

(2S,3S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-methylpentanoic acid (PubChem CID 107164847) has the molecular formula C15H29N3O3 and a molecular weight of 299.42 g/mol. Its IUPAC name is (2S,3S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-methylpentanoic acid
PubChem CID107164847
Molecular FormulaC15H29N3O3
Molecular Weight299.42 g/mol
Exact Mass299.22
IUPAC Name(2S,3S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCC1(C)CCN(C)CC1)C(=O)O
InChIInChI=1S/C15H29N3O3/c1-5-11(2)12(13(19)20)17-14(21)16-10-15(3)6-8-18(4)9-7-15/h11-12H,5-10H2,1-4H3,(H,19,20)(H2,16,17,21)/t11-,12-/m0/s1
InChIKeyOJBMGRRPGBDWCR-RYUDHWBXSA-N
XLogP1.52
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 107164775
2-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-3-methylpentanamide
CID 107163906
(2S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 107164845
(2S)-2-[(1-cyclopropylcyclopropyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 114096668
4-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107841534
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822
2-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]propanamide
CID 107163376
(2S)-2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-3-methylpentanoic acid
CID 62931544
3-methyl-2-(2-piperazin-1-ylethylcarbamoylamino)pentanoic acid
CID 61408451
(2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 40607627
(2S)-3-methyl-2-[(4-methyloxan-4-yl)carbamoylamino]pentanoic acid
CID 113491250
(2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 64696173

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-methylpentanoic acid (CID 107164847) is (2S,3S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)NCC1(C)CCN(C)CC1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-methylpentanoic acid?
The InChIKey is OJBMGRRPGBDWCR-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-5-11(2)12(13(19)20)17-14(21)16-10-15(3)6-8-18(4)9-7-15/h11-12H,5-10H2,1-4H3,(H,19,20)(H2,16,17,21)/t11-,12-/m0/s1.
What are the key properties of (2S,3S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-methylpentanoic acid?
(2S,3S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-methylpentanoic acid has a molecular weight of 299.42 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(1,4-dimethylpiperidin-4-yl)methylcarbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 107164847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).