5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid

C14H19BrN2O3 — CID 82848910

IUPAC5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)NCc1cccc(Br)c1
InChIInChI=1S/C14H19BrN2O3/c1-10(4-2-7-13(18)19)17-14(20)16-9-11-5-3-6-12(15)8-11/h3,5-6,8,10H,2,4,7,9H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLECZTQSQDUJIGM-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.89
Rot. Bonds7

About 5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid

5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid (PubChem CID 82848910) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid
PubChem CID82848910
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)NCc1cccc(Br)c1
InChIInChI=1S/C14H19BrN2O3/c1-10(4-2-7-13(18)19)17-14(20)16-9-11-5-3-6-12(15)8-11/h3,5-6,8,10H,2,4,7,9H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLECZTQSQDUJIGM-UHFFFAOYSA-N
XLogP2.89
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[2-(3-bromophenyl)acetyl]amino]hexanoic acid
CID 82854620
(2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 30070773
5-[(4-fluorophenyl)methylcarbamoylamino]hexanoic acid
CID 82846795
2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide
CID 55596529
4-[(3-bromophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 61410306
2-[(3-bromophenyl)methylcarbamoylamino]acetic acid
CID 16781261
(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 80756236
N-[(3-bromophenyl)methyl]-4-hydroxypentanamide
CID 79192945
(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 29030929
4-[(3-bromophenyl)methylamino]butanoic acid
CID 18072613
1-[(3-bromophenyl)methyl]-3-[(2S)-1-imidazol-1-ylpropan-2-yl]urea
CID 95045519
5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid
CID 82854622

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid?
The IUPAC name of 5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid (CID 82848910) is 5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid.
What is the SMILES notation for 5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid?
The canonical SMILES for 5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid is CC(CCCC(=O)O)NC(=O)NCc1cccc(Br)c1.
What is the InChIKey of 5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid?
The InChIKey is LECZTQSQDUJIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-10(4-2-7-13(18)19)17-14(20)16-9-11-5-3-6-12(15)8-11/h3,5-6,8,10H,2,4,7,9H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid?
5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid has a molecular weight of 343.22 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 82848910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).