[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2-bromobenzoyl)amino]acetate

C16H20BrN3O5 — CID 8879499

IUPAC[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2-bromobenzoyl)amino]acetate
SMILESCC(C)NC(=O)NC(=O)[C@H](C)OC(=O)CNC(=O)c1ccccc1Br
InChIInChI=1S/C16H20BrN3O5/c1-9(2)19-16(24)20-14(22)10(3)25-13(21)8-18-15(23)11-6-4-5-7-12(11)17/h4-7,9-10H,8H2,1-3H3,(H,18,23)(H2,19,20,22,24)/t10-/m0/s1
InChIKeyNMHJHGKCESHQPR-JTQLQIEISA-N
MW414.26 g/mol
LogP1.34
Rot. Bonds6

About [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2-bromobenzoyl)amino]acetate

[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2-bromobenzoyl)amino]acetate (PubChem CID 8879499) has the molecular formula C16H20BrN3O5 and a molecular weight of 414.26 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2-bromobenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2-bromobenzoyl)amino]acetate
PubChem CID8879499
Molecular FormulaC16H20BrN3O5
Molecular Weight414.26 g/mol
Exact Mass413.06
IUPAC Name[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2-bromobenzoyl)amino]acetate
SMILESCC(C)NC(=O)NC(=O)[C@H](C)OC(=O)CNC(=O)c1ccccc1Br
InChIInChI=1S/C16H20BrN3O5/c1-9(2)19-16(24)20-14(22)10(3)25-13(21)8-18-15(23)11-6-4-5-7-12(11)17/h4-7,9-10H,8H2,1-3H3,(H,18,23)(H2,19,20,22,24)/t10-/m0/s1
InChIKeyNMHJHGKCESHQPR-JTQLQIEISA-N
XLogP1.34
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2-bromobenzoyl)amino]acetate with MolForge

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Related Compounds

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2-iodobenzoyl)amino]acetate
CID 55307494
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 46621802
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735926
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(4-chloropyridine-2-carbonyl)amino]acetate
CID 9307888
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 40674066
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(4-bromophenyl)acetate
CID 55416882
3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid
CID 43360744
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfanylbenzoate
CID 8959482
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfanylbenzoate
CID 8959481
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540587
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-(2-tert-butylphenoxy)acetate
CID 9309796
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-ethylsulfonylbenzoate
CID 9307981

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2-bromobenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2-bromobenzoyl)amino]acetate (CID 8879499) is [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2-bromobenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2-bromobenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2-bromobenzoyl)amino]acetate is CC(C)NC(=O)NC(=O)[C@H](C)OC(=O)CNC(=O)c1ccccc1Br.
What is the InChIKey of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2-bromobenzoyl)amino]acetate?
The InChIKey is NMHJHGKCESHQPR-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20BrN3O5/c1-9(2)19-16(24)20-14(22)10(3)25-13(21)8-18-15(23)11-6-4-5-7-12(11)17/h4-7,9-10H,8H2,1-3H3,(H,18,23)(H2,19,20,22,24)/t10-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2-bromobenzoyl)amino]acetate?
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2-bromobenzoyl)amino]acetate has a molecular weight of 414.26 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(2-bromobenzoyl)amino]acetate is sourced from PubChem (CID 8879499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).