(2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid

C14H19BrN2O3 — CID 107145439

IUPAC(2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)NCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-2-3-4-12(13(18)19)17-14(20)16-9-10-5-7-11(15)8-6-10/h5-8,12H,2-4,9H2,1H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyFKUXJZDJBXAMPK-LBPRGKRZSA-N
MW343.22 g/mol
LogP2.89
Rot. Bonds7

About (2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid

(2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid (PubChem CID 107145439) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid
PubChem CID107145439
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name(2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)NCc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-2-3-4-12(13(18)19)17-14(20)16-9-10-5-7-11(15)8-6-10/h5-8,12H,2-4,9H2,1H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyFKUXJZDJBXAMPK-LBPRGKRZSA-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

2-[(2-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 61413925
2-[(4-bromophenyl)methylcarbamoylamino]-N-[3-(methylamino)propyl]pentanamide
CID 119430294
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
2-(benzylcarbamothioylamino)hexanoic acid
CID 44828290
(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]butanoic acid
CID 106900448
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861
2-[(5-bromo-2-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 113454090
(2S)-2-(1,2-oxazol-5-ylmethylcarbamoylamino)hexanoic acid
CID 106421211
2-[(4-ethylphenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 106900478
(2S)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]hexanoic acid
CID 107146033
2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]hexanoic acid
CID 62308244
(2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid
CID 120511710

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid (CID 107145439) is (2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid is CCCC[C@H](NC(=O)NCc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid?
The InChIKey is FKUXJZDJBXAMPK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-2-3-4-12(13(18)19)17-14(20)16-9-10-5-7-11(15)8-6-10/h5-8,12H,2-4,9H2,1H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid?
(2S)-2-[(4-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 (2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 107145439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).