(2S)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid

C19H34BrN3O8 — CID 90261192

IUPAC(2S)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
SMILESCCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CBr)C(=O)O
InChIInChI=1S/C19H34BrN3O8/c1-2-8-30-13-17(25)22-7-9-29-10-11-31-14-18(26)23-15(19(27)28)5-3-4-6-21-16(24)12-20/h15H,2-14H2,1H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)/t15-/m0/s1
InChIKeyHEFAHOOFAKWVJE-HNNXBMFYSA-N
MW512.40 g/mol
LogP-0.19
Rot. Bonds20

About (2S)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid

(2S)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid (PubChem CID 90261192) has the molecular formula C19H34BrN3O8 and a molecular weight of 512.40 g/mol. Its IUPAC name is (2S)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
PubChem CID90261192
Molecular FormulaC19H34BrN3O8
Molecular Weight512.40 g/mol
Exact Mass511.15
IUPAC Name(2S)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
SMILESCCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CBr)C(=O)O
InChIInChI=1S/C19H34BrN3O8/c1-2-8-30-13-17(25)22-7-9-29-10-11-31-14-18(26)23-15(19(27)28)5-3-4-6-21-16(24)12-20/h15H,2-14H2,1H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)/t15-/m0/s1
InChIKeyHEFAHOOFAKWVJE-HNNXBMFYSA-N
XLogP-0.19
TPSA152.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.40
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid with MolForge

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Related Compounds

(2R)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 130368722
2-(methylamino)-6-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
CID 175629814
6-[(2-aminoacetyl)amino]-2-[[2-(2-propoxyethoxy)acetyl]amino]hexanoic acid
CID 139325563
5-[2-[2-[2-[2-[2-[2-[[1-carboxy-5-(propanoylamino)pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-methyl-5-oxopentanoic acid
CID 88913068
2-[[2-[2-[2-[[2-[2-(2-hydrazinylethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]heptanoic acid
CID 123976668
6-[3-[2-[2-[3-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]propanoylamino]-2-(tetradecanoylamino)hexanoic acid
CID 156529854
5-oxo-8-[2-[2-oxo-2-[2-(2-propoxyethoxy)ethylamino]ethoxy]ethoxy]-2-(propanoylamino)octanoic acid
CID 159013278
18-[[(1S)-5-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 154954207
5-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(propanoylamino)pentanoic acid
CID 143771949
18-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-(butylamino)-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387423
12-[[4-[[4-[2-[2-[2-[2-[2-[2-[5-[(2-bromoacetyl)amino]pentylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid
CID 138718825
2-(methylamino)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(pentylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 145263476

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid (CID 90261192) is (2S)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid is CCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CBr)C(=O)O.
What is the InChIKey of (2S)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?
The InChIKey is HEFAHOOFAKWVJE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H34BrN3O8/c1-2-8-30-13-17(25)22-7-9-29-10-11-31-14-18(26)23-15(19(27)28)5-3-4-6-21-16(24)12-20/h15H,2-14H2,1H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)/t15-/m0/s1.
What are the key properties of (2S)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid?
(2S)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid has a molecular weight of 512.40 g/mol, XLogP of -0.19, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[(2-bromoacetyl)amino]-2-[[2-[2-[2-[(2-propoxyacetyl)amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid is sourced from PubChem (CID 90261192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).