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

C13H25N3O4 — CID 107827740

IUPAC(2S)-4-hydroxy-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]butanoic acid
SMILESCN1CCC(CN(C)C(=O)N[C@@H](CCO)C(=O)O)CC1
InChIInChI=1S/C13H25N3O4/c1-15-6-3-10(4-7-15)9-16(2)13(20)14-11(5-8-17)12(18)19/h10-11,17H,3-9H2,1-2H3,(H,14,20)(H,18,19)/t11-/m0/s1
InChIKeyLOWUELCHQRDASV-NSHDSACASA-N
MW287.36 g/mol
LogP-0.19
Rot. Bonds6

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

(2S)-4-hydroxy-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]butanoic acid (PubChem CID 107827740) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]butanoic acid
PubChem CID107827740
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name(2S)-4-hydroxy-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]butanoic acid
SMILESCN1CCC(CN(C)C(=O)N[C@@H](CCO)C(=O)O)CC1
InChIInChI=1S/C13H25N3O4/c1-15-6-3-10(4-7-15)9-16(2)13(20)14-11(5-8-17)12(18)19/h10-11,17H,3-9H2,1-2H3,(H,14,20)(H,18,19)/t11-/m0/s1
InChIKeyLOWUELCHQRDASV-NSHDSACASA-N
XLogP-0.19
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-4-hydroxy-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]hexanoic acid
CID 107146078
(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)-4-hydroxy-2-[[methyl-(1-methylpiperidin-3-yl)carbamoyl]amino]butanoic acid
CID 107827541
(2R)-4-hydroxy-2-[[methyl-(1-methylpiperidin-3-yl)carbamoyl]amino]butanoic acid
CID 107827539
(2R)-2-[[cyclopropylmethyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80757557
(2S)-2-[[cyclopentylmethyl(methyl)carbamoyl]amino]pentanedioic acid
CID 63657379
(2S)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107828305
(2R)-2-[[cyclobutylmethyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 80756889
(2S)-5-amino-2-[[cyclohexylmethyl(methyl)carbamoyl]amino]-5-oxopentanoic acid
CID 61443524

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]butanoic acid (CID 107827740) is (2S)-4-hydroxy-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]butanoic acid is CN1CCC(CN(C)C(=O)N[C@@H](CCO)C(=O)O)CC1.
What is the InChIKey of (2S)-4-hydroxy-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]butanoic acid?
The InChIKey is LOWUELCHQRDASV-NSHDSACASA-N. The full InChI is InChI=1S/C13H25N3O4/c1-15-6-3-10(4-7-15)9-16(2)13(20)14-11(5-8-17)12(18)19/h10-11,17H,3-9H2,1-2H3,(H,14,20)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]butanoic acid?
(2S)-4-hydroxy-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]butanoic acid has a molecular weight of 287.36 g/mol, XLogP of -0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 107827740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).