3-(methylamino)-N-(2-methylpropyl)butanamide;3-methylbutanoic acid

C14H30N2O3 — CID 91191848

IUPAC3-(methylamino)-N-(2-methylpropyl)butanamide;3-methylbutanoic acid
SMILESCC(C)CC(=O)O.CNC(C)CC(=O)NCC(C)C
InChIInChI=1S/C9H20N2O.C5H10O2/c1-7(2)6-11-9(12)5-8(3)10-4;1-4(2)3-5(6)7/h7-8,10H,5-6H2,1-4H3,(H,11,12);4H,3H2,1-2H3,(H,6,7)
InChIKeyZSMZHRZHBVYDCK-UHFFFAOYSA-N
MW274.40 g/mol
LogP1.87
Rot. Bonds7

About 3-(methylamino)-N-(2-methylpropyl)butanamide;3-methylbutanoic acid

3-(methylamino)-N-(2-methylpropyl)butanamide;3-methylbutanoic acid (PubChem CID 91191848) has the molecular formula C14H30N2O3 and a molecular weight of 274.40 g/mol. Its IUPAC name is 3-(methylamino)-N-(2-methylpropyl)butanamide;3-methylbutanoic acid.

Molecular Properties

Compound Name3-(methylamino)-N-(2-methylpropyl)butanamide;3-methylbutanoic acid
PubChem CID91191848
Molecular FormulaC14H30N2O3
Molecular Weight274.40 g/mol
Exact Mass274.23
IUPAC Name3-(methylamino)-N-(2-methylpropyl)butanamide;3-methylbutanoic acid
SMILESCC(C)CC(=O)O.CNC(C)CC(=O)NCC(C)C
InChIInChI=1S/C9H20N2O.C5H10O2/c1-7(2)6-11-9(12)5-8(3)10-4;1-4(2)3-5(6)7/h7-8,10H,5-6H2,1-4H3,(H,11,12);4H,3H2,1-2H3,(H,6,7)
InChIKeyZSMZHRZHBVYDCK-UHFFFAOYSA-N
XLogP1.87
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

L-Valyl-L-valine
CID 107475
Asparaginylvaline
CID 18218188
2-[[2-[(2-Amino-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 235009
(2S)-2-[[(2S)-2,3-diaminopropanoyl]amino]-3-methylbutanoic acid
CID 11949372
2-[(2-Amino-3-methylbutanoyl)amino]-3-methylbutanoic acid
CID 409682
Asn-Val
CID 7019993
2-[(2-methylpropyl)amino]-3-[N-(2-methylpropyl)carbamoyl]propanoic acid
CID 2957472
(3S)-3-[[(2S)-3-amino-2-methylpropanoyl]amino]-5-methylhexanoic acid
CID 23630523
(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoic acid
CID 23630821
H-Beta-Ala-Leu-OH
CID 7004893
Valyl-valyl-valine
CID 7020215
3-(3-Methylbutanamido)propanoic acid
CID 16228462

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-N-(2-methylpropyl)butanamide;3-methylbutanoic acid?
The IUPAC name of 3-(methylamino)-N-(2-methylpropyl)butanamide;3-methylbutanoic acid (CID 91191848) is 3-(methylamino)-N-(2-methylpropyl)butanamide;3-methylbutanoic acid.
What is the SMILES notation for 3-(methylamino)-N-(2-methylpropyl)butanamide;3-methylbutanoic acid?
The canonical SMILES for 3-(methylamino)-N-(2-methylpropyl)butanamide;3-methylbutanoic acid is CC(C)CC(=O)O.CNC(C)CC(=O)NCC(C)C.
What is the InChIKey of 3-(methylamino)-N-(2-methylpropyl)butanamide;3-methylbutanoic acid?
The InChIKey is ZSMZHRZHBVYDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O.C5H10O2/c1-7(2)6-11-9(12)5-8(3)10-4;1-4(2)3-5(6)7/h7-8,10H,5-6H2,1-4H3,(H,11,12);4H,3H2,1-2H3,(H,6,7).
What are the key properties of 3-(methylamino)-N-(2-methylpropyl)butanamide;3-methylbutanoic acid?
3-(methylamino)-N-(2-methylpropyl)butanamide;3-methylbutanoic acid has a molecular weight of 274.40 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-N-(2-methylpropyl)butanamide;3-methylbutanoic acid is sourced from PubChem (CID 91191848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).