butyl 2-[[3-(chloroamino)-2-hydroxyhexanoyl]amino]acetate

C12H23ClN2O4 — CID 89167264

IUPACbutyl 2-[[3-(chloroamino)-2-hydroxyhexanoyl]amino]acetate
SMILESCCCCOC(=O)CNC(=O)C(O)C(CCC)NCl
InChIInChI=1S/C12H23ClN2O4/c1-3-5-7-19-10(16)8-14-12(18)11(17)9(15-13)6-4-2/h9,11,15,17H,3-8H2,1-2H3,(H,14,18)
InChIKeyKAZGTSFZGDYTOR-UHFFFAOYSA-N
MW294.78 g/mol
LogP0.72
Rot. Bonds10

About butyl 2-[[3-(chloroamino)-2-hydroxyhexanoyl]amino]acetate

butyl 2-[[3-(chloroamino)-2-hydroxyhexanoyl]amino]acetate (PubChem CID 89167264) has the molecular formula C12H23ClN2O4 and a molecular weight of 294.78 g/mol. Its IUPAC name is butyl 2-[[3-(chloroamino)-2-hydroxyhexanoyl]amino]acetate.

Molecular Properties

Compound Namebutyl 2-[[3-(chloroamino)-2-hydroxyhexanoyl]amino]acetate
PubChem CID89167264
Molecular FormulaC12H23ClN2O4
Molecular Weight294.78 g/mol
Exact Mass294.13
IUPAC Namebutyl 2-[[3-(chloroamino)-2-hydroxyhexanoyl]amino]acetate
SMILESCCCCOC(=O)CNC(=O)C(O)C(CCC)NCl
InChIInChI=1S/C12H23ClN2O4/c1-3-5-7-19-10(16)8-14-12(18)11(17)9(15-13)6-4-2/h9,11,15,17H,3-8H2,1-2H3,(H,14,18)
InChIKeyKAZGTSFZGDYTOR-UHFFFAOYSA-N
XLogP0.72
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[(2-amino-4-methylpentanoyl)amino]acetate
CID 167423962
4-methylpentyl 2-(butoxycarbonylamino)acetate
CID 6422769
pentyl 2-(butoxycarbonylamino)acetate
CID 6422768
butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate
CID 6426995
butyl 2-(2-methylpropoxycarbonylamino)acetate
CID 6422793
butyl 2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]acetate
CID 113406977
(3S)-3-(chloroamino)-2-hydroxyheptanoic acid
CID 89261438
butyl 2-(hexan-2-ylamino)acetate
CID 62198750
butyl 2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]acetate
CID 60681488
(3S)-3-methyl-4-oxo-4-[(2-oxo-2-tetradecoxyethyl)amino]butanoic acid
CID 88742444
butyl 2-(methylamino)acetate;methane
CID 157477406
methyl 2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]acetate
CID 21016958

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[3-(chloroamino)-2-hydroxyhexanoyl]amino]acetate?
The IUPAC name of butyl 2-[[3-(chloroamino)-2-hydroxyhexanoyl]amino]acetate (CID 89167264) is butyl 2-[[3-(chloroamino)-2-hydroxyhexanoyl]amino]acetate.
What is the SMILES notation for butyl 2-[[3-(chloroamino)-2-hydroxyhexanoyl]amino]acetate?
The canonical SMILES for butyl 2-[[3-(chloroamino)-2-hydroxyhexanoyl]amino]acetate is CCCCOC(=O)CNC(=O)C(O)C(CCC)NCl.
What is the InChIKey of butyl 2-[[3-(chloroamino)-2-hydroxyhexanoyl]amino]acetate?
The InChIKey is KAZGTSFZGDYTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClN2O4/c1-3-5-7-19-10(16)8-14-12(18)11(17)9(15-13)6-4-2/h9,11,15,17H,3-8H2,1-2H3,(H,14,18).
What are the key properties of butyl 2-[[3-(chloroamino)-2-hydroxyhexanoyl]amino]acetate?
butyl 2-[[3-(chloroamino)-2-hydroxyhexanoyl]amino]acetate has a molecular weight of 294.78 g/mol, XLogP of 0.72, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[3-(chloroamino)-2-hydroxyhexanoyl]amino]acetate is sourced from PubChem (CID 89167264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).