(2S)-2-(3-butoxypropylcarbamoylamino)-4-methylpentanoic acid

C14H28N2O4 — CID 664107

IUPAC(2S)-2-(3-butoxypropylcarbamoylamino)-4-methylpentanoic acid
SMILESCCCCOCCCNC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H28N2O4/c1-4-5-8-20-9-6-7-15-14(19)16-12(13(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyNCQJXDOBBPBLFQ-LBPRGKRZSA-N
MW288.39 g/mol
LogP1.99
Rot. Bonds11

About (2S)-2-(3-butoxypropylcarbamoylamino)-4-methylpentanoic acid

(2S)-2-(3-butoxypropylcarbamoylamino)-4-methylpentanoic acid (PubChem CID 664107) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is (2S)-2-(3-butoxypropylcarbamoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-butoxypropylcarbamoylamino)-4-methylpentanoic acid
PubChem CID664107
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name(2S)-2-(3-butoxypropylcarbamoylamino)-4-methylpentanoic acid
SMILESCCCCOCCCNC(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C14H28N2O4/c1-4-5-8-20-9-6-7-15-14(19)16-12(13(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
InChIKeyNCQJXDOBBPBLFQ-LBPRGKRZSA-N
XLogP1.99
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
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)-2-(3-butoxypropylcarbamoylamino)-4-methylpentanoic acid?
The IUPAC name of (2S)-2-(3-butoxypropylcarbamoylamino)-4-methylpentanoic acid (CID 664107) is (2S)-2-(3-butoxypropylcarbamoylamino)-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(3-butoxypropylcarbamoylamino)-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-(3-butoxypropylcarbamoylamino)-4-methylpentanoic acid is CCCCOCCCNC(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(3-butoxypropylcarbamoylamino)-4-methylpentanoic acid?
The InChIKey is NCQJXDOBBPBLFQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H28N2O4/c1-4-5-8-20-9-6-7-15-14(19)16-12(13(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1.
What are the key properties of (2S)-2-(3-butoxypropylcarbamoylamino)-4-methylpentanoic acid?
(2S)-2-(3-butoxypropylcarbamoylamino)-4-methylpentanoic acid has a molecular weight of 288.39 g/mol, XLogP of 1.99, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-butoxypropylcarbamoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 664107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).