(2S)-4-methyl-2-(4-propan-2-yloxybutylcarbamoylamino)pentanoic acid

C14H28N2O4 — CID 106004588

IUPAC(2S)-4-methyl-2-(4-propan-2-yloxybutylcarbamoylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)NCCCCOC(C)C)C(=O)O
InChIInChI=1S/C14H28N2O4/c1-10(2)9-12(13(17)18)16-14(19)15-7-5-6-8-20-11(3)4/h10-12H,5-9H2,1-4H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyXQASXYUNVILPDP-LBPRGKRZSA-N
MW288.39 g/mol
LogP1.99
Rot. Bonds10

About (2S)-4-methyl-2-(4-propan-2-yloxybutylcarbamoylamino)pentanoic acid

(2S)-4-methyl-2-(4-propan-2-yloxybutylcarbamoylamino)pentanoic acid (PubChem CID 106004588) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is (2S)-4-methyl-2-(4-propan-2-yloxybutylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-(4-propan-2-yloxybutylcarbamoylamino)pentanoic acid
PubChem CID106004588
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name(2S)-4-methyl-2-(4-propan-2-yloxybutylcarbamoylamino)pentanoic acid
SMILESCC(C)C[C@H](NC(=O)NCCCCOC(C)C)C(=O)O
InChIInChI=1S/C14H28N2O4/c1-10(2)9-12(13(17)18)16-14(19)15-7-5-6-8-20-11(3)4/h10-12H,5-9H2,1-4H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyXQASXYUNVILPDP-LBPRGKRZSA-N
XLogP1.99
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.99
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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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(4-propan-2-yloxybutylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-(4-propan-2-yloxybutylcarbamoylamino)pentanoic acid (CID 106004588) is (2S)-4-methyl-2-(4-propan-2-yloxybutylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-(4-propan-2-yloxybutylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-(4-propan-2-yloxybutylcarbamoylamino)pentanoic acid is CC(C)C[C@H](NC(=O)NCCCCOC(C)C)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-(4-propan-2-yloxybutylcarbamoylamino)pentanoic acid?
The InChIKey is XQASXYUNVILPDP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H28N2O4/c1-10(2)9-12(13(17)18)16-14(19)15-7-5-6-8-20-11(3)4/h10-12H,5-9H2,1-4H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(4-propan-2-yloxybutylcarbamoylamino)pentanoic acid?
(2S)-4-methyl-2-(4-propan-2-yloxybutylcarbamoylamino)pentanoic acid has a molecular weight of 288.39 g/mol, XLogP of 1.99, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(4-propan-2-yloxybutylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 106004588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).