2-[(2-bromophenyl)methylcarbamoylamino]hexanoic acid

C14H19BrN2O3 — CID 61413925

IUPAC2-[(2-bromophenyl)methylcarbamoylamino]hexanoic acid
SMILESCCCCC(NC(=O)NCc1ccccc1Br)C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-2-3-8-12(13(18)19)17-14(20)16-9-10-6-4-5-7-11(10)15/h4-7,12H,2-3,8-9H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyUKBPCNNWRIRVHD-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.89
Rot. Bonds7

About 2-[(2-bromophenyl)methylcarbamoylamino]hexanoic acid

2-[(2-bromophenyl)methylcarbamoylamino]hexanoic acid (PubChem CID 61413925) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylcarbamoylamino]hexanoic acid
PubChem CID61413925
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name2-[(2-bromophenyl)methylcarbamoylamino]hexanoic acid
SMILESCCCCC(NC(=O)NCc1ccccc1Br)C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-2-3-8-12(13(18)19)17-14(20)16-9-10-6-4-5-7-11(10)15/h4-7,12H,2-3,8-9H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyUKBPCNNWRIRVHD-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

(2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 107145439
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 61420536
(2R)-2-[(2-ethylphenyl)methylcarbamoylamino]-4-hydroxybutanoic acid
CID 107828101
2-amino-N-[(2-bromophenyl)methyl]hexanamide
CID 61402483
(2S)-2-[(2-ethylphenyl)carbamoylamino]hexanoic acid
CID 107145410
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
(2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid
CID 107566056
(2S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 64694950
2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]hexanoic acid
CID 62308244
2-(2,6-dibromoanilino)hexanoic acid
CID 107601030
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861
(2S)-2-(1,2-oxazol-5-ylmethylcarbamoylamino)hexanoic acid
CID 106421211

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methylcarbamoylamino]hexanoic acid?
The IUPAC name of 2-[(2-bromophenyl)methylcarbamoylamino]hexanoic acid (CID 61413925) is 2-[(2-bromophenyl)methylcarbamoylamino]hexanoic acid.
What is the SMILES notation for 2-[(2-bromophenyl)methylcarbamoylamino]hexanoic acid?
The canonical SMILES for 2-[(2-bromophenyl)methylcarbamoylamino]hexanoic acid is CCCCC(NC(=O)NCc1ccccc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromophenyl)methylcarbamoylamino]hexanoic acid?
The InChIKey is UKBPCNNWRIRVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-2-3-8-12(13(18)19)17-14(20)16-9-10-6-4-5-7-11(10)15/h4-7,12H,2-3,8-9H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2-bromophenyl)methylcarbamoylamino]hexanoic acid?
2-[(2-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 2-[(2-bromophenyl)methylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 61413925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).