(4-tert-butylphenyl)methyl 6-(carbamoylamino)hexanoate

C18H28N2O3 — CID 8860645

IUPAC(4-tert-butylphenyl)methyl 6-(carbamoylamino)hexanoate
SMILESCC(C)(C)c1ccc(COC(=O)CCCCCNC(N)=O)cc1
InChIInChI=1S/C18H28N2O3/c1-18(2,3)15-10-8-14(9-11-15)13-23-16(21)7-5-4-6-12-20-17(19)22/h8-11H,4-7,12-13H2,1-3H3,(H3,19,20,22)
InChIKeyQZZZPCHYVMZBAJ-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.26
Rot. Bonds8

About (4-tert-butylphenyl)methyl 6-(carbamoylamino)hexanoate

(4-tert-butylphenyl)methyl 6-(carbamoylamino)hexanoate (PubChem CID 8860645) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 6-(carbamoylamino)hexanoate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 6-(carbamoylamino)hexanoate
PubChem CID8860645
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(4-tert-butylphenyl)methyl 6-(carbamoylamino)hexanoate
SMILESCC(C)(C)c1ccc(COC(=O)CCCCCNC(N)=O)cc1
InChIInChI=1S/C18H28N2O3/c1-18(2,3)15-10-8-14(9-11-15)13-23-16(21)7-5-4-6-12-20-17(19)22/h8-11H,4-7,12-13H2,1-3H3,(H3,19,20,22)
InChIKeyQZZZPCHYVMZBAJ-UHFFFAOYSA-N
XLogP3.26
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-tert-butylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate
CID 8859322
[4-[5-(carbamoylamino)pentanoylamino]phenyl]methyl 2-sulfanylacetate
CID 167147307
[2-(4-ethylanilino)-2-oxoethyl] 6-(carbamoylamino)hexanoate
CID 8859164
(4-cyanophenyl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827849
(3-methyl-1,2-oxazol-5-yl)methyl 6-(carbamoylamino)hexanoate
CID 40721472
(2R)-2-[2-[(4-tert-butylphenyl)methoxy]-2-oxoethyl]-6-(prop-2-enoylamino)hexanoic acid
CID 160592192
(5-acetyl-2-methoxyphenyl)methyl 6-(carbamoylamino)hexanoate
CID 8860206
(4-tert-butylphenyl)methyl (2S)-2-(carbamoylamino)propanoate
CID 2430135
methyl 5-[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111892208
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
(4-propylphenyl)methyl decanoate
CID 23119708
(4-tert-butylphenyl)methyl 4-carbamoylbenzoate
CID 30799344

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 6-(carbamoylamino)hexanoate?
The IUPAC name of (4-tert-butylphenyl)methyl 6-(carbamoylamino)hexanoate (CID 8860645) is (4-tert-butylphenyl)methyl 6-(carbamoylamino)hexanoate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 6-(carbamoylamino)hexanoate?
The canonical SMILES for (4-tert-butylphenyl)methyl 6-(carbamoylamino)hexanoate is CC(C)(C)c1ccc(COC(=O)CCCCCNC(N)=O)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl 6-(carbamoylamino)hexanoate?
The InChIKey is QZZZPCHYVMZBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-18(2,3)15-10-8-14(9-11-15)13-23-16(21)7-5-4-6-12-20-17(19)22/h8-11H,4-7,12-13H2,1-3H3,(H3,19,20,22).
What are the key properties of (4-tert-butylphenyl)methyl 6-(carbamoylamino)hexanoate?
(4-tert-butylphenyl)methyl 6-(carbamoylamino)hexanoate has a molecular weight of 320.43 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 6-(carbamoylamino)hexanoate is sourced from PubChem (CID 8860645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).