(2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid

C14H28N2O3 — CID 103928213

IUPAC(2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid
SMILESCC(C)CCCCNC(=O)N[C@@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C14H28N2O3/c1-10(2)8-6-7-9-15-13(19)16-11(12(17)18)14(3,4)5/h10-11H,6-9H2,1-5H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeyNVVKWPPLPFUFKW-NSHDSACASA-N
MW272.39 g/mol
LogP2.61
Rot. Bonds7

About (2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid

(2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid (PubChem CID 103928213) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is (2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid
PubChem CID103928213
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name(2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid
SMILESCC(C)CCCCNC(=O)N[C@@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C14H28N2O3/c1-10(2)8-6-7-9-15-13(19)16-11(12(17)18)14(3,4)5/h10-11H,6-9H2,1-5H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1
InChIKeyNVVKWPPLPFUFKW-NSHDSACASA-N
XLogP2.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-3,3-dimethyl-2-(3-methylbutylcarbamoylamino)butanoic acid
CID 103927496
(2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 114162518
(2S)-3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid
CID 103994527
(2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid
CID 107817217
(2R)-2-(5-methoxypentylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 114131664
(2R)-2-(2-aminoethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927689
(2R)-2-[4-(2-methoxyethoxy)butylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 104860994
4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid
CID 115326694
(2R)-2-(3-ethoxypropylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 113353155
(2S)-3,3-dimethyl-2-(3-methylsulfinylbutylcarbamoylamino)butanoic acid
CID 113490718
(2R)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103928257
(2S)-2-(3-cyclopentylpropylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103995487

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid?
The IUPAC name of (2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid (CID 103928213) is (2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid?
The canonical SMILES for (2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid is CC(C)CCCCNC(=O)N[C@@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid?
The InChIKey is NVVKWPPLPFUFKW-NSHDSACASA-N. The full InChI is InChI=1S/C14H28N2O3/c1-10(2)8-6-7-9-15-13(19)16-11(12(17)18)14(3,4)5/h10-11H,6-9H2,1-5H3,(H,17,18)(H2,15,16,19)/t11-/m0/s1.
What are the key properties of (2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid?
(2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid has a molecular weight of 272.39 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid is sourced from PubChem (CID 103928213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).