methyl (3S)-3-(2,3-dimethylbutan-2-ylcarbamoyl)-4-methylpentanoate

C14H27NO3 — CID 148876080

IUPACmethyl (3S)-3-(2,3-dimethylbutan-2-ylcarbamoyl)-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)NC(C)(C)C(C)C)C(C)C
InChIInChI=1S/C14H27NO3/c1-9(2)11(8-12(16)18-7)13(17)15-14(5,6)10(3)4/h9-11H,8H2,1-7H3,(H,15,17)/t11-/m0/s1
InChIKeyPCDAEBJWFXBXNP-NSHDSACASA-N
MW257.37 g/mol
LogP2.37
Rot. Bonds6

About methyl (3S)-3-(2,3-dimethylbutan-2-ylcarbamoyl)-4-methylpentanoate

methyl (3S)-3-(2,3-dimethylbutan-2-ylcarbamoyl)-4-methylpentanoate (PubChem CID 148876080) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is methyl (3S)-3-(2,3-dimethylbutan-2-ylcarbamoyl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(2,3-dimethylbutan-2-ylcarbamoyl)-4-methylpentanoate
PubChem CID148876080
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Namemethyl (3S)-3-(2,3-dimethylbutan-2-ylcarbamoyl)-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)NC(C)(C)C(C)C)C(C)C
InChIInChI=1S/C14H27NO3/c1-9(2)11(8-12(16)18-7)13(17)15-14(5,6)10(3)4/h9-11H,8H2,1-7H3,(H,15,17)/t11-/m0/s1
InChIKeyPCDAEBJWFXBXNP-NSHDSACASA-N
XLogP2.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(tert-butyl)-2,2-dimethyl-5-oxotetrahydro-3-furancarboxamide
CID 2959283
2-[2-(Tert-butylamino)-2-oxoethyl]-3-fluoro-3-methylbutanoic acid
CID 88273215
Methyl 4-acetamido-4-methylpentanoate
CID 154707019
(3R)-3-(tert-butylcarbamoyl)-4,4-dimethylpentanoic acid
CID 10751891
(2R)-2-[2-(tert-butylamino)-2-oxoethyl]-3,3-dimethylbutanoic acid
CID 10775770
(2S)-2-[2-(tert-butylamino)-2-oxoethyl]-3,3-dimethylbutanoic acid
CID 10799434
(3S)-3-(tert-butylcarbamoyl)-4,4-dimethylpentanoic acid
CID 10847016
Methyl 2,2-dimethyl-5-oxopyrrolidine-3-carboxylate
CID 51357756
2-[2-(Tert-butylamino)-2-oxoethyl]-3,3-dimethylbutanoic acid
CID 58592383
methyl (2R)-4-(tert-butylamino)-2-methyl-4-oxobutanoate
CID 58936819
3-(Tert-butylcarbamoyl)pentanoic acid
CID 83559714
3-(Tert-butylcarbamoyl)-4,4-dimethylpentanoic acid
CID 85255975

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(2,3-dimethylbutan-2-ylcarbamoyl)-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-(2,3-dimethylbutan-2-ylcarbamoyl)-4-methylpentanoate (CID 148876080) is methyl (3S)-3-(2,3-dimethylbutan-2-ylcarbamoyl)-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-(2,3-dimethylbutan-2-ylcarbamoyl)-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-(2,3-dimethylbutan-2-ylcarbamoyl)-4-methylpentanoate is COC(=O)C[C@H](C(=O)NC(C)(C)C(C)C)C(C)C.
What is the InChIKey of methyl (3S)-3-(2,3-dimethylbutan-2-ylcarbamoyl)-4-methylpentanoate?
The InChIKey is PCDAEBJWFXBXNP-NSHDSACASA-N. The full InChI is InChI=1S/C14H27NO3/c1-9(2)11(8-12(16)18-7)13(17)15-14(5,6)10(3)4/h9-11H,8H2,1-7H3,(H,15,17)/t11-/m0/s1.
What are the key properties of methyl (3S)-3-(2,3-dimethylbutan-2-ylcarbamoyl)-4-methylpentanoate?
methyl (3S)-3-(2,3-dimethylbutan-2-ylcarbamoyl)-4-methylpentanoate has a molecular weight of 257.37 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(2,3-dimethylbutan-2-ylcarbamoyl)-4-methylpentanoate is sourced from PubChem (CID 148876080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).