(2S)-3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid

C14H28N2O4 — CID 103994527

IUPAC(2S)-3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid
SMILESCC(C)COCCCNC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C14H28N2O4/c1-10(2)9-20-8-6-7-15-13(19)16-11(12(17)18)14(3,4)5/h10-11H,6-9H2,1-5H3,(H,17,18)(H2,15,16,19)/t11-/m1/s1
InChIKeyRCTIIWYZNDTZOY-LLVKDONJSA-N
MW288.39 g/mol
LogP1.85
Rot. Bonds8

About (2S)-3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid

(2S)-3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid (PubChem CID 103994527) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid
PubChem CID103994527
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name(2S)-3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid
SMILESCC(C)COCCCNC(=O)N[C@H](C(=O)O)C(C)(C)C
InChIInChI=1S/C14H28N2O4/c1-10(2)9-20-8-6-7-15-13(19)16-11(12(17)18)14(3,4)5/h10-11H,6-9H2,1-5H3,(H,17,18)(H2,15,16,19)/t11-/m1/s1
InChIKeyRCTIIWYZNDTZOY-LLVKDONJSA-N
XLogP1.85
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.85
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

(2R)-2-(3-ethoxypropylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 113353155
(2R)-2-[4-(2-methoxyethoxy)butylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 104860994
(2R)-3,3-dimethyl-2-(5-methylhexylcarbamoylamino)butanoic acid
CID 103928213
(2R)-3,3-dimethyl-2-(3-methylbutylcarbamoylamino)butanoic acid
CID 103927496
(2R)-2-(5-methoxypentylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 114131664
3-methyl-3-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid
CID 114098397
(2R)-2-[2-(2-methoxyethoxy)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 103927895
(2S)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 114162518
(2S)-2-(3-cyclopentylpropylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103995487
2-hydroxy-2-methyl-N-[3-(2-methylpropoxy)propyl]propanamide
CID 104936506
N-[3-(2-methylpropoxy)propyl]propanamide
CID 60705995
(2R)-2-(2-aminoethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 103927689

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid (CID 103994527) is (2S)-3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid is CC(C)COCCCNC(=O)N[C@H](C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid?
The InChIKey is RCTIIWYZNDTZOY-LLVKDONJSA-N. The full InChI is InChI=1S/C14H28N2O4/c1-10(2)9-20-8-6-7-15-13(19)16-11(12(17)18)14(3,4)5/h10-11H,6-9H2,1-5H3,(H,17,18)(H2,15,16,19)/t11-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid?
(2S)-3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid has a molecular weight of 288.39 g/mol, XLogP of 1.85, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoylamino]butanoic acid is sourced from PubChem (CID 103994527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).