3-bromopropanamide;4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C14H27BrN2O5 — CID 174666791

IUPAC3-bromopropanamide;4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)O.NC(=O)CCBr
InChIInChI=1S/C11H21NO4.C3H6BrNO/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5;4-2-1-3(5)6/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1-2H2,(H2,5,6)
InChIKeyMKDYZCWVHAJLOL-UHFFFAOYSA-N
MW383.28 g/mol
LogP2.27
Rot. Bonds6

About 3-bromopropanamide;4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

3-bromopropanamide;4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 174666791) has the molecular formula C14H27BrN2O5 and a molecular weight of 383.28 g/mol. Its IUPAC name is 3-bromopropanamide;4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name3-bromopropanamide;4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID174666791
Molecular FormulaC14H27BrN2O5
Molecular Weight383.28 g/mol
Exact Mass382.11
IUPAC Name3-bromopropanamide;4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)O.NC(=O)CCBr
InChIInChI=1S/C11H21NO4.C3H6BrNO/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5;4-2-1-3(5)6/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1-2H2,(H2,5,6)
InChIKeyMKDYZCWVHAJLOL-UHFFFAOYSA-N
XLogP2.27
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
(2S)-5,5,5-trideuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 71308985
(2S)-4-methyl-5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 175279447
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoic acid
CID 150578489
(4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioic acid
CID 91562993
(2S)-2-(2-bromoethoxycarbonylamino)-4-methylpentanoic acid
CID 71395825
tert-butyl N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 11049014
3-[[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5,5-difluoro-2-oxopentanoic acid
CID 59990545
(2S,4S)-5,5,5-trifluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 25417945
3-carbamoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155145120
(2R)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoic acid
CID 6999301

Frequently Asked Questions

What is the IUPAC name of 3-bromopropanamide;4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of 3-bromopropanamide;4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 174666791) is 3-bromopropanamide;4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for 3-bromopropanamide;4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for 3-bromopropanamide;4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)O.NC(=O)CCBr.
What is the InChIKey of 3-bromopropanamide;4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is MKDYZCWVHAJLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4.C3H6BrNO/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5;4-2-1-3(5)6/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1-2H2,(H2,5,6).
What are the key properties of 3-bromopropanamide;4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
3-bromopropanamide;4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 383.28 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropanamide;4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 174666791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).