benzyl N-[(2S,3S)-1-[(5R,6S)-2-amino-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C19H25N3O5 — CID 70093848

IUPACbenzyl N-[(2S,3S)-1-[(5R,6S)-2-amino-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)[C@H]1C(=O)N2C(N)CO[C@H]12
InChIInChI=1S/C19H25N3O5/c1-3-11(2)15(21-19(25)27-9-12-7-5-4-6-8-12)16(23)14-17(24)22-13(20)10-26-18(14)22/h4-8,11,13-15,18H,3,9-10,20H2,1-2H3,(H,21,25)/t11-,13?,14-,15-,18+/m0/s1
InChIKeyGPANJGWCMZUTJX-IUVZQTIPSA-N
MW375.43 g/mol
LogP1.00
Rot. Bonds7

About benzyl N-[(2S,3S)-1-[(5R,6S)-2-amino-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]-3-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S,3S)-1-[(5R,6S)-2-amino-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 70093848) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-1-[(5R,6S)-2-amino-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-1-[(5R,6S)-2-amino-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID70093848
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Namebenzyl N-[(2S,3S)-1-[(5R,6S)-2-amino-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)[C@H]1C(=O)N2C(N)CO[C@H]12
InChIInChI=1S/C19H25N3O5/c1-3-11(2)15(21-19(25)27-9-12-7-5-4-6-8-12)16(23)14-17(24)22-13(20)10-26-18(14)22/h4-8,11,13-15,18H,3,9-10,20H2,1-2H3,(H,21,25)/t11-,13?,14-,15-,18+/m0/s1
InChIKeyGPANJGWCMZUTJX-IUVZQTIPSA-N
XLogP1.00
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze benzyl N-[(2S,3S)-1-[(5R,6S)-2-amino-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]-3-methyl-1-oxopentan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515
benzyl N-(3-methyl-1-morpholin-4-yl-1-oxopentan-2-yl)carbamate
CID 51149564
2-carboxyoxyethyl (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 139931550
benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
CID 57158753
(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 168917158
benzyl N-[1-(oxetan-3-yl)ethyl]carbamate
CID 144719196
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 11350929
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
benzyl N-[(2S)-1-[[(3S)-2-methoxyoxolan-3-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 70116559
benzyl N-[(1S)-1-[(2R)-4-methylidene-5-oxooxolan-2-yl]ethyl]carbamate
CID 10683778
(4-acetylphenyl) (2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 9138539
benzyl 2-(chloromethoxycarbonylamino)-3-methylpentanoate
CID 69427612

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-1-[(5R,6S)-2-amino-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-1-[(5R,6S)-2-amino-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 70093848) is benzyl N-[(2S,3S)-1-[(5R,6S)-2-amino-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-1-[(5R,6S)-2-amino-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-1-[(5R,6S)-2-amino-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)[C@H]1C(=O)N2C(N)CO[C@H]12.
What is the InChIKey of benzyl N-[(2S,3S)-1-[(5R,6S)-2-amino-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is GPANJGWCMZUTJX-IUVZQTIPSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-3-11(2)15(21-19(25)27-9-12-7-5-4-6-8-12)16(23)14-17(24)22-13(20)10-26-18(14)22/h4-8,11,13-15,18H,3,9-10,20H2,1-2H3,(H,21,25)/t11-,13?,14-,15-,18+/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-1-[(5R,6S)-2-amino-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]-3-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S,3S)-1-[(5R,6S)-2-amino-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 375.43 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-1-[(5R,6S)-2-amino-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-6-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 70093848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).