(2S,3S)-2-[(2-cyanomorpholine-4-carbonyl)amino]-3-methylpentanoic acid

C12H19N3O4 — CID 79676734

IUPAC(2S,3S)-2-[(2-cyanomorpholine-4-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N1CCOC(C#N)C1)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-3-8(2)10(11(16)17)14-12(18)15-4-5-19-9(6-13)7-15/h8-10H,3-5,7H2,1-2H3,(H,14,18)(H,16,17)/t8-,9?,10-/m0/s1
InChIKeyASPJVLCDIXALLS-SMILAEQMSA-N
MW269.30 g/mol
LogP0.42
Rot. Bonds4

About (2S,3S)-2-[(2-cyanomorpholine-4-carbonyl)amino]-3-methylpentanoic acid

(2S,3S)-2-[(2-cyanomorpholine-4-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 79676734) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2S,3S)-2-[(2-cyanomorpholine-4-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(2-cyanomorpholine-4-carbonyl)amino]-3-methylpentanoic acid
PubChem CID79676734
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name(2S,3S)-2-[(2-cyanomorpholine-4-carbonyl)amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)N1CCOC(C#N)C1)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-3-8(2)10(11(16)17)14-12(18)15-4-5-19-9(6-13)7-15/h8-10H,3-5,7H2,1-2H3,(H,14,18)(H,16,17)/t8-,9?,10-/m0/s1
InChIKeyASPJVLCDIXALLS-SMILAEQMSA-N
XLogP0.42
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-ethylmorpholine-4-carbonyl)amino]-3-methylpentanoic acid
CID 61203036
2-cyano-N-propan-2-ylmorpholine-4-carboxamide
CID 78946088
4-[(2-cyanomorpholine-4-carbonyl)amino]-2-methylbutanoic acid
CID 80541016
3-[[(2-cyanomorpholine-4-carbonyl)amino]methyl]pentanoic acid
CID 81070191
4-(3-methyl-2-phenylpentanoyl)morpholine-2-carbonitrile
CID 78967635
propan-2-yl 2-cyanomorpholine-4-carboxylate
CID 79674867
(2R,3S)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoic acid
CID 51420775
5-(2-cyanomorpholin-4-yl)-3-methyl-5-oxopentanoic acid
CID 79674093
(2S)-3-methyl-2-[(4-propan-2-ylpiperidine-1-carbonyl)amino]pentanoic acid
CID 103500332
(2R)-2-[[2-(2-methoxy-2-oxoethyl)morpholine-4-carbonyl]amino]-3-methylbutanoic acid
CID 115535493
(2S)-2-(3,6-dihydro-2H-pyridine-1-carbonylamino)-3-methylpentanoic acid
CID 104921445
N-tert-butyl-2-cyanomorpholine-4-carboxamide
CID 79674612

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2-cyanomorpholine-4-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(2-cyanomorpholine-4-carbonyl)amino]-3-methylpentanoic acid (CID 79676734) is (2S,3S)-2-[(2-cyanomorpholine-4-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(2-cyanomorpholine-4-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(2-cyanomorpholine-4-carbonyl)amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)N1CCOC(C#N)C1)C(=O)O.
What is the InChIKey of (2S,3S)-2-[(2-cyanomorpholine-4-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is ASPJVLCDIXALLS-SMILAEQMSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-3-8(2)10(11(16)17)14-12(18)15-4-5-19-9(6-13)7-15/h8-10H,3-5,7H2,1-2H3,(H,14,18)(H,16,17)/t8-,9?,10-/m0/s1.
What are the key properties of (2S,3S)-2-[(2-cyanomorpholine-4-carbonyl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(2-cyanomorpholine-4-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2-cyanomorpholine-4-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 79676734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).