(2S)-3-methyl-2-(pentylcarbamoylamino)butanoic acid

C11H22N2O3 — CID 2026390

IUPAC(2S)-3-methyl-2-(pentylcarbamoylamino)butanoic acid
SMILESCCCCCNC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H22N2O3/c1-4-5-6-7-12-11(16)13-9(8(2)3)10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16)/t9-/m0/s1
InChIKeyMZFZPEUCHJRRKK-VIFPVBQESA-N
MW230.31 g/mol
LogP1.59
Rot. Bonds7

About (2S)-3-methyl-2-(pentylcarbamoylamino)butanoic acid

(2S)-3-methyl-2-(pentylcarbamoylamino)butanoic acid (PubChem CID 2026390) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is (2S)-3-methyl-2-(pentylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(pentylcarbamoylamino)butanoic acid
PubChem CID2026390
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name(2S)-3-methyl-2-(pentylcarbamoylamino)butanoic acid
SMILESCCCCCNC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H22N2O3/c1-4-5-6-7-12-11(16)13-9(8(2)3)10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16)/t9-/m0/s1
InChIKeyMZFZPEUCHJRRKK-VIFPVBQESA-N
XLogP1.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.59
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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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(pentylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(pentylcarbamoylamino)butanoic acid (CID 2026390) is (2S)-3-methyl-2-(pentylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(pentylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(pentylcarbamoylamino)butanoic acid is CCCCCNC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(pentylcarbamoylamino)butanoic acid?
The InChIKey is MZFZPEUCHJRRKK-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22N2O3/c1-4-5-6-7-12-11(16)13-9(8(2)3)10(14)15/h8-9H,4-7H2,1-3H3,(H,14,15)(H2,12,13,16)/t9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(pentylcarbamoylamino)butanoic acid?
(2S)-3-methyl-2-(pentylcarbamoylamino)butanoic acid has a molecular weight of 230.31 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(pentylcarbamoylamino)butanoic acid is sourced from PubChem (CID 2026390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).