benzyl (3R)-3-[(1S,2R)-2-(azidomethyl)cyclopropyl]-3-[[(S)-tert-butylsulfinyl]amino]propanoate

C18H26N4O3S — CID 156873153

IUPACbenzyl (3R)-3-[(1S,2R)-2-(azidomethyl)cyclopropyl]-3-[[(S)-tert-butylsulfinyl]amino]propanoate
SMILESCC(C)(C)[S@](=O)N[C@H](CC(=O)OCc1ccccc1)[C@H]1C[C@H]1CN=[N+]=[N-]
InChIInChI=1S/C18H26N4O3S/c1-18(2,3)26(24)21-16(15-9-14(15)11-20-22-19)10-17(23)25-12-13-7-5-4-6-8-13/h4-8,14-16,21H,9-12H2,1-3H3/t14-,15-,16+,26-/m0/s1
InChIKeyCSLNMMSZKSOJEU-KNTYWXHESA-N
MW378.50 g/mol
LogP3.49
Rot. Bonds9

About benzyl (3R)-3-[(1S,2R)-2-(azidomethyl)cyclopropyl]-3-[[(S)-tert-butylsulfinyl]amino]propanoate

benzyl (3R)-3-[(1S,2R)-2-(azidomethyl)cyclopropyl]-3-[[(S)-tert-butylsulfinyl]amino]propanoate (PubChem CID 156873153) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is benzyl (3R)-3-[(1S,2R)-2-(azidomethyl)cyclopropyl]-3-[[(S)-tert-butylsulfinyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-[(1S,2R)-2-(azidomethyl)cyclopropyl]-3-[[(S)-tert-butylsulfinyl]amino]propanoate
PubChem CID156873153
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Namebenzyl (3R)-3-[(1S,2R)-2-(azidomethyl)cyclopropyl]-3-[[(S)-tert-butylsulfinyl]amino]propanoate
SMILESCC(C)(C)[S@](=O)N[C@H](CC(=O)OCc1ccccc1)[C@H]1C[C@H]1CN=[N+]=[N-]
InChIInChI=1S/C18H26N4O3S/c1-18(2,3)26(24)21-16(15-9-14(15)11-20-22-19)10-17(23)25-12-13-7-5-4-6-8-13/h4-8,14-16,21H,9-12H2,1-3H3/t14-,15-,16+,26-/m0/s1
InChIKeyCSLNMMSZKSOJEU-KNTYWXHESA-N
XLogP3.49
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze benzyl (3R)-3-[(1S,2R)-2-(azidomethyl)cyclopropyl]-3-[[(S)-tert-butylsulfinyl]amino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

benzyl 3-[4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropanoate
CID 66940158
methyl (3R,4S)-3-[[(R)-tert-butylsulfinyl]amino]-4-phenylmethoxypentanoate
CID 11427817
benzyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]azetidine-1-carboxylate
CID 156785659
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
benzyl (4S)-4-[[(S)-tert-butylsulfinyl]amino]-5,5,5-trifluoro-2-methylidenepentanoate
CID 163295595
benzyl (1S,5R)-3-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 25140694
benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;benzyl (1S,5R)-3-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 159581380
(4-methoxyphenyl)methyl (2S,3R)-2-(2-azidoethyl)-3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate
CID 10993855
CID 167638546
CID 167638546
benzyl 4-(2-azidoethyl)benzoate
CID 19926180
tert-butyl (2S,5S)-6-azido-5-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate
CID 12991721

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[(1S,2R)-2-(azidomethyl)cyclopropyl]-3-[[(S)-tert-butylsulfinyl]amino]propanoate?
The IUPAC name of benzyl (3R)-3-[(1S,2R)-2-(azidomethyl)cyclopropyl]-3-[[(S)-tert-butylsulfinyl]amino]propanoate (CID 156873153) is benzyl (3R)-3-[(1S,2R)-2-(azidomethyl)cyclopropyl]-3-[[(S)-tert-butylsulfinyl]amino]propanoate.
What is the SMILES notation for benzyl (3R)-3-[(1S,2R)-2-(azidomethyl)cyclopropyl]-3-[[(S)-tert-butylsulfinyl]amino]propanoate?
The canonical SMILES for benzyl (3R)-3-[(1S,2R)-2-(azidomethyl)cyclopropyl]-3-[[(S)-tert-butylsulfinyl]amino]propanoate is CC(C)(C)[S@](=O)N[C@H](CC(=O)OCc1ccccc1)[C@H]1C[C@H]1CN=[N+]=[N-].
What is the InChIKey of benzyl (3R)-3-[(1S,2R)-2-(azidomethyl)cyclopropyl]-3-[[(S)-tert-butylsulfinyl]amino]propanoate?
The InChIKey is CSLNMMSZKSOJEU-KNTYWXHESA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-18(2,3)26(24)21-16(15-9-14(15)11-20-22-19)10-17(23)25-12-13-7-5-4-6-8-13/h4-8,14-16,21H,9-12H2,1-3H3/t14-,15-,16+,26-/m0/s1.
What are the key properties of benzyl (3R)-3-[(1S,2R)-2-(azidomethyl)cyclopropyl]-3-[[(S)-tert-butylsulfinyl]amino]propanoate?
benzyl (3R)-3-[(1S,2R)-2-(azidomethyl)cyclopropyl]-3-[[(S)-tert-butylsulfinyl]amino]propanoate has a molecular weight of 378.50 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[(1S,2R)-2-(azidomethyl)cyclopropyl]-3-[[(S)-tert-butylsulfinyl]amino]propanoate is sourced from PubChem (CID 156873153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).