(2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]hexanoic acid

C16H19BrN2O3S — CID 120615697

IUPAC(2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCc1nc2cc(Br)ccc2s1)C(=O)O
InChIInChI=1S/C16H19BrN2O3S/c1-2-3-4-11(16(21)22)18-14(20)7-8-15-19-12-9-10(17)5-6-13(12)23-15/h5-6,9,11H,2-4,7-8H2,1H3,(H,18,20)(H,21,22)/t11-/m0/s1
InChIKeyMQIXMHANEYKZIR-NSHDSACASA-N
MW399.31 g/mol
LogP3.75
Rot. Bonds8

About (2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]hexanoic acid

(2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]hexanoic acid (PubChem CID 120615697) has the molecular formula C16H19BrN2O3S and a molecular weight of 399.31 g/mol. Its IUPAC name is (2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]hexanoic acid
PubChem CID120615697
Molecular FormulaC16H19BrN2O3S
Molecular Weight399.31 g/mol
Exact Mass398.03
IUPAC Name(2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CCc1nc2cc(Br)ccc2s1)C(=O)O
InChIInChI=1S/C16H19BrN2O3S/c1-2-3-4-11(16(21)22)18-14(20)7-8-15-19-12-9-10(17)5-6-13(12)23-15/h5-6,9,11H,2-4,7-8H2,1H3,(H,18,20)(H,21,22)/t11-/m0/s1
InChIKeyMQIXMHANEYKZIR-NSHDSACASA-N
XLogP3.75
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-3-methylbutanoic acid
CID 119360477
3-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]-2-methylpropanoic acid
CID 119236798
methyl 4-(5-bromo-1,3-benzothiazol-2-yl)butanoate
CID 57475017
(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid
CID 107143935
(2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]hexanoic acid
CID 120614345
(2S)-2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]hexanoic acid
CID 107144003
3-(5-bromo-1,3-benzothiazol-2-yl)heptanamide
CID 91478209
2-[(5-bromo-2-hydroxybenzoyl)amino]hexanoic acid
CID 107729294
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
2-[(5-bromo-2-iodobenzoyl)amino]hexanoic acid
CID 43387033
(2S)-2-[3-(3,4-difluorophenyl)propanoylamino]hexanoic acid
CID 107144250
(2S)-2-[3-(1,3-benzothiazol-2-yl)propanoylamino]-2-phenylacetic acid
CID 94218622

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]hexanoic acid (CID 120615697) is (2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]hexanoic acid is CCCC[C@H](NC(=O)CCc1nc2cc(Br)ccc2s1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]hexanoic acid?
The InChIKey is MQIXMHANEYKZIR-NSHDSACASA-N. The full InChI is InChI=1S/C16H19BrN2O3S/c1-2-3-4-11(16(21)22)18-14(20)7-8-15-19-12-9-10(17)5-6-13(12)23-15/h5-6,9,11H,2-4,7-8H2,1H3,(H,18,20)(H,21,22)/t11-/m0/s1.
What are the key properties of (2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]hexanoic acid?
(2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]hexanoic acid has a molecular weight of 399.31 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(5-bromo-1,3-benzothiazol-2-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 120615697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).