tert-butyl N-[3-[4-[[(3S)-3,4-diamino-4-oxobutanoyl]amino]phenoxy]propyl]carbamate

C18H28N4O5 — CID 141366861

IUPACtert-butyl N-[3-[4-[[(3S)-3,4-diamino-4-oxobutanoyl]amino]phenoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(NC(=O)C[C@H](N)C(N)=O)cc1
InChIInChI=1S/C18H28N4O5/c1-18(2,3)27-17(25)21-9-4-10-26-13-7-5-12(6-8-13)22-15(23)11-14(19)16(20)24/h5-8,14H,4,9-11,19H2,1-3H3,(H2,20,24)(H,21,25)(H,22,23)/t14-/m0/s1
InChIKeyGLKBLNKXSPHIHB-AWEZNQCLSA-N
MW380.45 g/mol
LogP1.12
Rot. Bonds9

About tert-butyl N-[3-[4-[[(3S)-3,4-diamino-4-oxobutanoyl]amino]phenoxy]propyl]carbamate

tert-butyl N-[3-[4-[[(3S)-3,4-diamino-4-oxobutanoyl]amino]phenoxy]propyl]carbamate (PubChem CID 141366861) has the molecular formula C18H28N4O5 and a molecular weight of 380.45 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[[(3S)-3,4-diamino-4-oxobutanoyl]amino]phenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[[(3S)-3,4-diamino-4-oxobutanoyl]amino]phenoxy]propyl]carbamate
PubChem CID141366861
Molecular FormulaC18H28N4O5
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Nametert-butyl N-[3-[4-[[(3S)-3,4-diamino-4-oxobutanoyl]amino]phenoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1ccc(NC(=O)C[C@H](N)C(N)=O)cc1
InChIInChI=1S/C18H28N4O5/c1-18(2,3)27-17(25)21-9-4-10-26-13-7-5-12(6-8-13)22-15(23)11-14(19)16(20)24/h5-8,14H,4,9-11,19H2,1-3H3,(H2,20,24)(H,21,25)(H,22,23)/t14-/m0/s1
InChIKeyGLKBLNKXSPHIHB-AWEZNQCLSA-N
XLogP1.12
TPSA145.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[[(3S)-3,4-diamino-4-oxobutanoyl]amino]phenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[[(3S)-3,4-diamino-4-oxobutanoyl]amino]phenoxy]propyl]carbamate (CID 141366861) is tert-butyl N-[3-[4-[[(3S)-3,4-diamino-4-oxobutanoyl]amino]phenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[[(3S)-3,4-diamino-4-oxobutanoyl]amino]phenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[[(3S)-3,4-diamino-4-oxobutanoyl]amino]phenoxy]propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1ccc(NC(=O)C[C@H](N)C(N)=O)cc1.
What is the InChIKey of tert-butyl N-[3-[4-[[(3S)-3,4-diamino-4-oxobutanoyl]amino]phenoxy]propyl]carbamate?
The InChIKey is GLKBLNKXSPHIHB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H28N4O5/c1-18(2,3)27-17(25)21-9-4-10-26-13-7-5-12(6-8-13)22-15(23)11-14(19)16(20)24/h5-8,14H,4,9-11,19H2,1-3H3,(H2,20,24)(H,21,25)(H,22,23)/t14-/m0/s1.
What are the key properties of tert-butyl N-[3-[4-[[(3S)-3,4-diamino-4-oxobutanoyl]amino]phenoxy]propyl]carbamate?
tert-butyl N-[3-[4-[[(3S)-3,4-diamino-4-oxobutanoyl]amino]phenoxy]propyl]carbamate has a molecular weight of 380.45 g/mol, XLogP of 1.12, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[[(3S)-3,4-diamino-4-oxobutanoyl]amino]phenoxy]propyl]carbamate is sourced from PubChem (CID 141366861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).