[(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamic acid

C13H11BrN4O4 — CID 174159515

IUPAC[(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamic acid
SMILESN#CCNC(=O)[C@H](Cc1nc2ccc(Br)cc2o1)NC(=O)O
InChIInChI=1S/C13H11BrN4O4/c14-7-1-2-8-10(5-7)22-11(17-8)6-9(18-13(20)21)12(19)16-4-3-15/h1-2,5,9,18H,4,6H2,(H,16,19)(H,20,21)/t9-/m0/s1
InChIKeyTXJVGBISXZNZNV-VIFPVBQESA-N
MW367.16 g/mol
LogP1.41
Rot. Bonds5

About [(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamic acid

[(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamic acid (PubChem CID 174159515) has the molecular formula C13H11BrN4O4 and a molecular weight of 367.16 g/mol. Its IUPAC name is [(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamic acid
PubChem CID174159515
Molecular FormulaC13H11BrN4O4
Molecular Weight367.16 g/mol
Exact Mass366.00
IUPAC Name[(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamic acid
SMILESN#CCNC(=O)[C@H](Cc1nc2ccc(Br)cc2o1)NC(=O)O
InChIInChI=1S/C13H11BrN4O4/c14-7-1-2-8-10(5-7)22-11(17-8)6-9(18-13(20)21)12(19)16-4-3-15/h1-2,5,9,18H,4,6H2,(H,16,19)(H,20,21)/t9-/m0/s1
InChIKeyTXJVGBISXZNZNV-VIFPVBQESA-N
XLogP1.41
TPSA128.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.16
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E)-[(6-bromo-1,3-benzoxazol-2-yl)-cyanomethylidene]amino] N,N-dimethylcarbamate
CID 166628157
N-(3-bromophenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 45837441
3-(2-Benzoxazolyl)alanine
CID 145899
(6-Bromo-1,3-benzoxazol-2-yl)methanamine hydrochloride
CID 119056937
2-[N-(1,3-benzoxazol-2-ylmethyl)-4-bromoanilino]ethanol
CID 71852885
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-[(4S)-2,5-dioxoimidazolidin-4-yl]acetamide
CID 99946820
(2S)-2-acetamido-N-[2-(1,3-benzoxazol-2-yl)ethyl]pentanamide
CID 125174241
3-[(6-Bromo-1,3-benzoxazol-2-yl)methyl]-1,1-diethylurea
CID 125419894
N-[(6-bromo-1,3-benzoxazol-2-yl)methyl]-1-(oxolan-3-yl)ethanamine
CID 126804138
N'-[(2S)-2-(1,3-benzoxazol-2-yl)propyl]butanediamide
CID 164637997
(2S)-2-amino-N-(1-cyanocyclopropyl)-3-(6-fluoro-1,3-benzoxazol-2-yl)propanamide
CID 169093976
[1-(6-Fluoro-1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]carbamic acid
CID 174511229

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamic acid (CID 174159515) is [(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamic acid is N#CCNC(=O)[C@H](Cc1nc2ccc(Br)cc2o1)NC(=O)O.
What is the InChIKey of [(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamic acid?
The InChIKey is TXJVGBISXZNZNV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H11BrN4O4/c14-7-1-2-8-10(5-7)22-11(17-8)6-9(18-13(20)21)12(19)16-4-3-15/h1-2,5,9,18H,4,6H2,(H,16,19)(H,20,21)/t9-/m0/s1.
What are the key properties of [(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamic acid?
[(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamic acid has a molecular weight of 367.16 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(6-bromo-1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 174159515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).