acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;hydrochloride

C28H47Cl2N3O10 — CID 157130797

IUPACacetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;hydrochloride
SMILESC#CCC(N)C(=O)O.C#CCC(N)C(=O)OCC.C#CCC(NC(=O)OC(C)(C)C)C(=O)OCC.CC(=O)Cl.CCO.Cl
InChIInChI=1S/C12H19NO4.C7H11NO2.C5H7NO2.C2H3ClO.C2H6O.ClH/c1-6-8-9(10(14)16-7-2)13-11(15)17-12(3,4)5;1-3-5-6(8)7(9)10-4-2;1-2-3-4(6)5(7)8;1-2(3)4;1-2-3;/h1,9H,7-8H2,2-5H3,(H,13,15);1,6H,4-5,8H2,2H3;1,4H,3,6H2,(H,7,8);1H3;3H,2H2,1H3;1H
InChIKeyDMFAGACKPNFUOP-UHFFFAOYSA-N
MW656.60 g/mol
LogP1.98
Rot. Bonds9

About acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;hydrochloride

acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;hydrochloride (PubChem CID 157130797) has the molecular formula C28H47Cl2N3O10 and a molecular weight of 656.60 g/mol. Its IUPAC name is acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;hydrochloride.

Molecular Properties

Compound Nameacetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;hydrochloride
PubChem CID157130797
Molecular FormulaC28H47Cl2N3O10
Molecular Weight656.60 g/mol
Exact Mass655.26
IUPAC Nameacetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;hydrochloride
SMILESC#CCC(N)C(=O)O.C#CCC(N)C(=O)OCC.C#CCC(NC(=O)OC(C)(C)C)C(=O)OCC.CC(=O)Cl.CCO.Cl
InChIInChI=1S/C12H19NO4.C7H11NO2.C5H7NO2.C2H3ClO.C2H6O.ClH/c1-6-8-9(10(14)16-7-2)13-11(15)17-12(3,4)5;1-3-5-6(8)7(9)10-4-2;1-2-3-4(6)5(7)8;1-2(3)4;1-2-3;/h1,9H,7-8H2,2-5H3,(H,13,15);1,6H,4-5,8H2,2H3;1,4H,3,6H2,(H,7,8);1H3;3H,2H2,1H3;1H
InChIKeyDMFAGACKPNFUOP-UHFFFAOYSA-N
XLogP1.98
TPSA217.57 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.60
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 11831564
acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-(naphthalene-2-carbonylamino)pent-4-ynoate;naphthalene-2-carboxylic acid;hydrochloride
CID 160830957
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 165438741
2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 3513171
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 87566513
ethyl 2-(2,2-dimethylpropanoylamino)pent-4-ynoate
CID 12071981
ethyl (2S)-3-[1-(hydroxymethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 130322746
ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 170900777
ethyl (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155904954
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;ethane
CID 90859643
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520
ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 140795894

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;hydrochloride?
The IUPAC name of acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;hydrochloride (CID 157130797) is acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;hydrochloride.
What is the SMILES notation for acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;hydrochloride?
The canonical SMILES for acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;hydrochloride is C#CCC(N)C(=O)O.C#CCC(N)C(=O)OCC.C#CCC(NC(=O)OC(C)(C)C)C(=O)OCC.CC(=O)Cl.CCO.Cl.
What is the InChIKey of acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;hydrochloride?
The InChIKey is DMFAGACKPNFUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4.C7H11NO2.C5H7NO2.C2H3ClO.C2H6O.ClH/c1-6-8-9(10(14)16-7-2)13-11(15)17-12(3,4)5;1-3-5-6(8)7(9)10-4-2;1-2-3-4(6)5(7)8;1-2(3)4;1-2-3;/h1,9H,7-8H2,2-5H3,(H,13,15);1,6H,4-5,8H2,2H3;1,4H,3,6H2,(H,7,8);1H3;3H,2H2,1H3;1H.
What are the key properties of acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;hydrochloride?
acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;hydrochloride has a molecular weight of 656.60 g/mol, XLogP of 1.98, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate;hydrochloride is sourced from PubChem (CID 157130797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).