(2S)-2-amino-4-methyl-N-(6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)pentanamide

C17H25N3O2S — CID 87513281

IUPAC(2S)-2-amino-4-methyl-N-(6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)pentanamide
SMILESCC(C)C[C@H](N)C(=O)NC12OC1NCCSC2c1ccccc1
InChIInChI=1S/C17H25N3O2S/c1-11(2)10-13(18)15(21)20-17-14(12-6-4-3-5-7-12)23-9-8-19-16(17)22-17/h3-7,11,13-14,16,19H,8-10,18H2,1-2H3,(H,20,21)/t13-,14?,16?,17?/m0/s1
InChIKeyMILGFYLXFQPZOT-BGBDLWASSA-N
MW335.47 g/mol
LogP1.61
Rot. Bonds5

About (2S)-2-amino-4-methyl-N-(6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)pentanamide

(2S)-2-amino-4-methyl-N-(6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)pentanamide (PubChem CID 87513281) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-(6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-(6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)pentanamide
PubChem CID87513281
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name(2S)-2-amino-4-methyl-N-(6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)pentanamide
SMILESCC(C)C[C@H](N)C(=O)NC12OC1NCCSC2c1ccccc1
InChIInChI=1S/C17H25N3O2S/c1-11(2)10-13(18)15(21)20-17-14(12-6-4-3-5-7-12)23-9-8-19-16(17)22-17/h3-7,11,13-14,16,19H,8-10,18H2,1-2H3,(H,20,21)/t13-,14?,16?,17?/m0/s1
InChIKeyMILGFYLXFQPZOT-BGBDLWASSA-N
XLogP1.61
TPSA79.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)carbamic acid
CID 87513329
(2S)-2-amino-N-[1-(2-fluorophenyl)cyclopropyl]-4-methylpentanamide
CID 110482468
(2S)-2-amino-N-[1-(4-fluorophenyl)cyclopropyl]-4-methylpentanamide
CID 110482510
(2R)-2-amino-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-methylpentanamide
CID 15296843
(2S)-2-amino-4-methyl-N-(3-phenylpropyl)pentanamide
CID 22691113
2-amino-4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 21262270
2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoic acid;urea
CID 174908772
(2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 18394511
2-amino-4-methyl-N-[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 88863238
(2S)-2-amino-4-methyl-N-(1-phenylethyl)pentanamide;hydrochloride
CID 119669721
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
benzyl N-[(2R)-2-amino-4-methylpentanoyl]carbamate
CID 150888209

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-(6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)pentanamide?
The IUPAC name of (2S)-2-amino-4-methyl-N-(6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)pentanamide (CID 87513281) is (2S)-2-amino-4-methyl-N-(6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)pentanamide.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-(6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)pentanamide?
The canonical SMILES for (2S)-2-amino-4-methyl-N-(6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)pentanamide is CC(C)C[C@H](N)C(=O)NC12OC1NCCSC2c1ccccc1.
What is the InChIKey of (2S)-2-amino-4-methyl-N-(6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)pentanamide?
The InChIKey is MILGFYLXFQPZOT-BGBDLWASSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-11(2)10-13(18)15(21)20-17-14(12-6-4-3-5-7-12)23-9-8-19-16(17)22-17/h3-7,11,13-14,16,19H,8-10,18H2,1-2H3,(H,20,21)/t13-,14?,16?,17?/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-N-(6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)pentanamide?
(2S)-2-amino-4-methyl-N-(6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)pentanamide has a molecular weight of 335.47 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-(6-phenyl-8-oxa-5-thia-2-azabicyclo[5.1.0]octan-7-yl)pentanamide is sourced from PubChem (CID 87513281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).