(2S)-2-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]hexanoic acid

C14H19BrN2O5 — CID 120614545

IUPAC(2S)-2-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CN(C)C(=O)c1ccc(Br)o1)C(=O)O
InChIInChI=1S/C14H19BrN2O5/c1-3-4-5-9(14(20)21)16-12(18)8-17(2)13(19)10-6-7-11(15)22-10/h6-7,9H,3-5,8H2,1-2H3,(H,16,18)(H,20,21)/t9-/m0/s1
InChIKeyZWZVIPVOLFGBTD-VIFPVBQESA-N
MW375.22 g/mol
LogP1.87
Rot. Bonds8

About (2S)-2-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]hexanoic acid

(2S)-2-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]hexanoic acid (PubChem CID 120614545) has the molecular formula C14H19BrN2O5 and a molecular weight of 375.22 g/mol. Its IUPAC name is (2S)-2-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]hexanoic acid
PubChem CID120614545
Molecular FormulaC14H19BrN2O5
Molecular Weight375.22 g/mol
Exact Mass374.05
IUPAC Name(2S)-2-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CN(C)C(=O)c1ccc(Br)o1)C(=O)O
InChIInChI=1S/C14H19BrN2O5/c1-3-4-5-9(14(20)21)16-12(18)8-17(2)13(19)10-6-7-11(15)22-10/h6-7,9H,3-5,8H2,1-2H3,(H,16,18)(H,20,21)/t9-/m0/s1
InChIKeyZWZVIPVOLFGBTD-VIFPVBQESA-N
XLogP1.87
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]hexanoic acid with MolForge

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Related Compounds

5-bromo-N-methyl-N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]furan-2-carboxamide
CID 87021208
(2S)-2-[[2-[(5-bromofuran-2-carbonyl)amino]acetyl]amino]pentanoic acid
CID 107564357
(2S)-2-[[2-[methyl(thiophene-2-carbonyl)amino]acetyl]amino]hexanoic acid
CID 107144518
5-bromo-N-[2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 86850963
(2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid
CID 120615590
3-[(5-bromofuran-2-carbonyl)-methylamino]propanoic acid
CID 60989511
(2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid
CID 107146910
5-bromo-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]furan-2-carboxamide
CID 18155632
(2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 107145439
2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]hexanoic acid
CID 61452543
5-bromo-N-(3-hydroxybutyl)-N-methylfuran-2-carboxamide
CID 111695876
2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]hexanoic acid
CID 61199942

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]hexanoic acid (CID 120614545) is (2S)-2-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]hexanoic acid is CCCC[C@H](NC(=O)CN(C)C(=O)c1ccc(Br)o1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]hexanoic acid?
The InChIKey is ZWZVIPVOLFGBTD-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19BrN2O5/c1-3-4-5-9(14(20)21)16-12(18)8-17(2)13(19)10-6-7-11(15)22-10/h6-7,9H,3-5,8H2,1-2H3,(H,16,18)(H,20,21)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]hexanoic acid?
(2S)-2-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]hexanoic acid has a molecular weight of 375.22 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 120614545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).