(2S)-3-methyl-2-[4-(methylamino)butanoylamino]pentanoic acid

C11H22N2O3 — CID 61174333

IUPAC(2S)-3-methyl-2-[4-(methylamino)butanoylamino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)CCCNC)C(=O)O
InChIInChI=1S/C11H22N2O3/c1-4-8(2)10(11(15)16)13-9(14)6-5-7-12-3/h8,10,12H,4-7H2,1-3H3,(H,13,14)(H,15,16)/t8?,10-/m0/s1
InChIKeyVCZFURASHOVVOF-HTLJXXAVSA-N
MW230.31 g/mol
LogP0.60
Rot. Bonds8

About (2S)-3-methyl-2-[4-(methylamino)butanoylamino]pentanoic acid

(2S)-3-methyl-2-[4-(methylamino)butanoylamino]pentanoic acid (PubChem CID 61174333) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is (2S)-3-methyl-2-[4-(methylamino)butanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[4-(methylamino)butanoylamino]pentanoic acid
PubChem CID61174333
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name(2S)-3-methyl-2-[4-(methylamino)butanoylamino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)CCCNC)C(=O)O
InChIInChI=1S/C11H22N2O3/c1-4-8(2)10(11(15)16)13-9(14)6-5-7-12-3/h8,10,12H,4-7H2,1-3H3,(H,13,14)(H,15,16)/t8?,10-/m0/s1
InChIKeyVCZFURASHOVVOF-HTLJXXAVSA-N
XLogP0.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid
CID 87871301
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
CID 90103267
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876
2-(4-chlorobutanoylamino)-3-methylpentanoic acid
CID 3503073
2-(henicosanoylamino)-3-methylpentanoic acid
CID 11690720
2-(6-acetamidohexanoylamino)-3-methylpentanoic acid
CID 43356416
2-[4-(methylamino)butanoylamino]butanoic acid
CID 61161586
(2S,3R)-3-methyl-2-(pent-4-enoylamino)pentanoic acid
CID 94547326
(2S,3S)-2-[[5-(diethylamino)-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 119194062

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[4-(methylamino)butanoylamino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[4-(methylamino)butanoylamino]pentanoic acid (CID 61174333) is (2S)-3-methyl-2-[4-(methylamino)butanoylamino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[4-(methylamino)butanoylamino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[4-(methylamino)butanoylamino]pentanoic acid is CCC(C)[C@H](NC(=O)CCCNC)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[4-(methylamino)butanoylamino]pentanoic acid?
The InChIKey is VCZFURASHOVVOF-HTLJXXAVSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-4-8(2)10(11(15)16)13-9(14)6-5-7-12-3/h8,10,12H,4-7H2,1-3H3,(H,13,14)(H,15,16)/t8?,10-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[4-(methylamino)butanoylamino]pentanoic acid?
(2S)-3-methyl-2-[4-(methylamino)butanoylamino]pentanoic acid has a molecular weight of 230.31 g/mol, XLogP of 0.60, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[4-(methylamino)butanoylamino]pentanoic acid is sourced from PubChem (CID 61174333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).