(2S,3S)-3-methyl-2-[methyl-[3-(methylamino)-3-oxopropanoyl]amino]pentanoic acid

C11H20N2O4 — CID 154682430

IUPAC(2S,3S)-3-methyl-2-[methyl-[3-(methylamino)-3-oxopropanoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)N(C)C(=O)CC(=O)NC
InChIInChI=1S/C11H20N2O4/c1-5-7(2)10(11(16)17)13(4)9(15)6-8(14)12-3/h7,10H,5-6H2,1-4H3,(H,12,14)(H,16,17)/t7-,10-/m0/s1
InChIKeySCYPPAHWEAOARK-XVKPBYJWSA-N
MW244.29 g/mol
LogP0.08
Rot. Bonds6

About (2S,3S)-3-methyl-2-[methyl-[3-(methylamino)-3-oxopropanoyl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[methyl-[3-(methylamino)-3-oxopropanoyl]amino]pentanoic acid (PubChem CID 154682430) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[methyl-[3-(methylamino)-3-oxopropanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[methyl-[3-(methylamino)-3-oxopropanoyl]amino]pentanoic acid
PubChem CID154682430
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name(2S,3S)-3-methyl-2-[methyl-[3-(methylamino)-3-oxopropanoyl]amino]pentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)N(C)C(=O)CC(=O)NC
InChIInChI=1S/C11H20N2O4/c1-5-7(2)10(11(16)17)13(4)9(15)6-8(14)12-3/h7,10H,5-6H2,1-4H3,(H,12,14)(H,16,17)/t7-,10-/m0/s1
InChIKeySCYPPAHWEAOARK-XVKPBYJWSA-N
XLogP0.08
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S,3S)-3-methyl-2-[methyl-[3-(methylamino)-3-oxopropanoyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S,3S)-2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid
CID 154682418
ethane;2-[ethyl(methyl)amino]-3-methylpentanoic acid
CID 143677823
2-[2-carboxyethyl(ethyl)amino]-3-methylpentanoic acid
CID 82328693
3-methyl-2-[methyl-[3-(methylamino)-3-oxopropyl]amino]butanoic acid
CID 106916209
(2S,3R)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]pentanoic acid
CID 14730227
benzyl 2-[(3-amino-3-oxopropanoyl)-methylamino]-3-methylpentanoate
CID 155059765
ethyl 2-[ethoxycarbonyl(methyl)amino]-3-methylpentanoate
CID 155456106
benzyl (2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoate
CID 154682371
3-methyl-2-[[2-(methylamino)-2-oxoethyl]carbamoylamino]pentanoic acid
CID 61197618
1-butan-2-yl-1,3-dimethylurea
CID 87182460
(2R)-2-[(2-chloroacetyl)-methylamino]-3-methylbutanoic acid
CID 15677270
2-[methyl-[2-(methylamino)-2-oxoethyl]amino]propanoic acid
CID 43216485

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[methyl-[3-(methylamino)-3-oxopropanoyl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[methyl-[3-(methylamino)-3-oxopropanoyl]amino]pentanoic acid (CID 154682430) is (2S,3S)-3-methyl-2-[methyl-[3-(methylamino)-3-oxopropanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[methyl-[3-(methylamino)-3-oxopropanoyl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[methyl-[3-(methylamino)-3-oxopropanoyl]amino]pentanoic acid is CC[C@H](C)[C@@H](C(=O)O)N(C)C(=O)CC(=O)NC.
What is the InChIKey of (2S,3S)-3-methyl-2-[methyl-[3-(methylamino)-3-oxopropanoyl]amino]pentanoic acid?
The InChIKey is SCYPPAHWEAOARK-XVKPBYJWSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-5-7(2)10(11(16)17)13(4)9(15)6-8(14)12-3/h7,10H,5-6H2,1-4H3,(H,12,14)(H,16,17)/t7-,10-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[methyl-[3-(methylamino)-3-oxopropanoyl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[methyl-[3-(methylamino)-3-oxopropanoyl]amino]pentanoic acid has a molecular weight of 244.29 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[methyl-[3-(methylamino)-3-oxopropanoyl]amino]pentanoic acid is sourced from PubChem (CID 154682430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).