(2S)-2-[[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-methylpentanoic acid

C13H24N2O4 — CID 945508

IUPAC(2S)-2-[[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1C[C@@H](C)O[C@H](C)C1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-8(2)5-11(12(16)17)14-13(18)15-6-9(3)19-10(4)7-15/h8-11H,5-7H2,1-4H3,(H,14,18)(H,16,17)/t9-,10-,11+/m1/s1
InChIKeyBFTUNYRGNSSMNV-MXWKQRLJSA-N
MW272.35 g/mol
LogP1.30
Rot. Bonds4

About (2S)-2-[[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 945508) has the molecular formula C13H24N2O4 and a molecular weight of 272.35 g/mol. Its IUPAC name is (2S)-2-[[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-methylpentanoic acid
PubChem CID945508
Molecular FormulaC13H24N2O4
Molecular Weight272.35 g/mol
Exact Mass272.17
IUPAC Name(2S)-2-[[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)N1C[C@@H](C)O[C@H](C)C1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-8(2)5-11(12(16)17)14-13(18)15-6-9(3)19-10(4)7-15/h8-11H,5-7H2,1-4H3,(H,14,18)(H,16,17)/t9-,10-,11+/m1/s1
InChIKeyBFTUNYRGNSSMNV-MXWKQRLJSA-N
XLogP1.30
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(S)-methyl 4-methyl-2-(4-methylpiperidine-1-carboxamido)pentanoate
CID 944347
(S)-3-Methyl-2-[(4-methyl-piperidine-1-carbonyl)-amino]-pentanoic acid
CID 16682089
(S)-3-Methyl-2-[(piperidine-1-carbonyl)-amino]-pentanoic acid methyl ester
CID 16682292
(2S)-methyl 4-methyl-2-(2-methylpiperidine-1-carboxamido)pentanoate
CID 16682389
(S)-2-[3-(3-Isopropoxy-propyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 16682446
(2S,3R)-methyl 3-methyl-2-(3-(3-morpholinopropyl)ureido)pentanoate
CID 663402
(S)-methyl 4-methyl-2-(piperidine-1-carboxamido)pentanoate
CID 938928
(2S,3R)-methyl 3-methyl-2-(4-methylpiperidine-1-carboxamido)pentanoate
CID 16405217
(S)-2-[3-(3-Butoxy-propyl)-ureido]-3-methyl-pentanoic acid
CID 16682237
(2S)-2-(3-butoxypropylcarbamoylamino)-4-methylpentanoic acid
CID 664107
N-(Morpholinocarbonyl)leucine methyl ester
CID 749333
N-[(4-methylpiperidin-1-yl)carbonyl]isoleucine
CID 4407689

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-methylpentanoic acid (CID 945508) is (2S)-2-[[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)N1C[C@@H](C)O[C@H](C)C1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-methylpentanoic acid?
The InChIKey is BFTUNYRGNSSMNV-MXWKQRLJSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-8(2)5-11(12(16)17)14-13(18)15-6-9(3)19-10(4)7-15/h8-11H,5-7H2,1-4H3,(H,14,18)(H,16,17)/t9-,10-,11+/m1/s1.
What are the key properties of (2S)-2-[[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 272.35 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 945508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).