(2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid

C15H30N2O3 — CID 107817217

IUPAC(2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid
SMILESCC(C)CCCCCCNC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C15H30N2O3/c1-11(2)9-7-5-6-8-10-16-15(20)17-13(12(3)4)14(18)19/h11-13H,5-10H2,1-4H3,(H,18,19)(H2,16,17,20)/t13-/m1/s1
InChIKeyFPQCORJRZYPHOD-CYBMUJFWSA-N
MW286.42 g/mol
LogP3.00
Rot. Bonds10

About (2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid

(2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid (PubChem CID 107817217) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is (2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid
PubChem CID107817217
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Name(2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid
SMILESCC(C)CCCCCCNC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C15H30N2O3/c1-11(2)9-7-5-6-8-10-16-15(20)17-13(12(3)4)14(18)19/h11-13H,5-10H2,1-4H3,(H,18,19)(H2,16,17,20)/t13-/m1/s1
InChIKeyFPQCORJRZYPHOD-CYBMUJFWSA-N
XLogP3.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.00
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

(2S)-3-methyl-2-[3-(methylamino)propylcarbamoylamino]butanoic acid
CID 61404306
(2R)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbutanoic acid
CID 106238604
(2S)-2-(3-aminopropylcarbamoylamino)-3-methylbutanoic acid
CID 62275364
(2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid
CID 103928213
(2R)-2-(4-methoxybutylcarbamoylamino)-3-methylbutanoic acid
CID 79009826
(2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521453
(2R)-2-[3-(ethylamino)propylcarbamoylamino]-3-methylbutanoic acid
CID 79010343
4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid
CID 115326694
(2R)-2-(3-methoxypropylcarbamoylamino)-3-methylbutanoic acid
CID 79009625
1-methyl-3-(7-methyloctyl)urea
CID 71899901
2-(heptylcarbamoylamino)-3-methylpentanoic acid
CID 3390588
(2R)-3-methyl-2-(3-methylsulfanylbutylcarbamoylamino)butanoic acid
CID 104867026

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid?
The IUPAC name of (2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid (CID 107817217) is (2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid is CC(C)CCCCCCNC(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid?
The InChIKey is FPQCORJRZYPHOD-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-11(2)9-7-5-6-8-10-16-15(20)17-13(12(3)4)14(18)19/h11-13H,5-10H2,1-4H3,(H,18,19)(H2,16,17,20)/t13-/m1/s1.
What are the key properties of (2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid?
(2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid has a molecular weight of 286.42 g/mol, XLogP of 3.00, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid is sourced from PubChem (CID 107817217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).