methyl 3-aminopropanoate;methyl 5-oxo-6-(4-oxohexanoylamino)hexanoate;2-(4-oxohexanoylamino)acetic acid;hydrochloride

C25H44ClN3O11 — CID 157215876

IUPACmethyl 3-aminopropanoate;methyl 5-oxo-6-(4-oxohexanoylamino)hexanoate;2-(4-oxohexanoylamino)acetic acid;hydrochloride
SMILESCCC(=O)CCC(=O)NCC(=O)CCCC(=O)OC.CCC(=O)CCC(=O)NCC(=O)O.COC(=O)CCN.Cl
InChIInChI=1S/C13H21NO5.C8H13NO4.C4H9NO2.ClH/c1-3-10(15)7-8-12(17)14-9-11(16)5-4-6-13(18)19-2;1-2-6(10)3-4-7(11)9-5-8(12)13;1-7-4(6)2-3-5;/h3-9H2,1-2H3,(H,14,17);2-5H2,1H3,(H,9,11)(H,12,13);2-3,5H2,1H3;1H
InChIKeyYJSVXSBQOJVZFI-UHFFFAOYSA-N
MW598.09 g/mol
LogP0.65
Rot. Bonds18

About methyl 3-aminopropanoate;methyl 5-oxo-6-(4-oxohexanoylamino)hexanoate;2-(4-oxohexanoylamino)acetic acid;hydrochloride

methyl 3-aminopropanoate;methyl 5-oxo-6-(4-oxohexanoylamino)hexanoate;2-(4-oxohexanoylamino)acetic acid;hydrochloride (PubChem CID 157215876) has the molecular formula C25H44ClN3O11 and a molecular weight of 598.09 g/mol. Its IUPAC name is methyl 3-aminopropanoate;methyl 5-oxo-6-(4-oxohexanoylamino)hexanoate;2-(4-oxohexanoylamino)acetic acid;hydrochloride.

Molecular Properties

Compound Namemethyl 3-aminopropanoate;methyl 5-oxo-6-(4-oxohexanoylamino)hexanoate;2-(4-oxohexanoylamino)acetic acid;hydrochloride
PubChem CID157215876
Molecular FormulaC25H44ClN3O11
Molecular Weight598.09 g/mol
Exact Mass597.27
IUPAC Namemethyl 3-aminopropanoate;methyl 5-oxo-6-(4-oxohexanoylamino)hexanoate;2-(4-oxohexanoylamino)acetic acid;hydrochloride
SMILESCCC(=O)CCC(=O)NCC(=O)CCCC(=O)OC.CCC(=O)CCC(=O)NCC(=O)O.COC(=O)CCN.Cl
InChIInChI=1S/C13H21NO5.C8H13NO4.C4H9NO2.ClH/c1-3-10(15)7-8-12(17)14-9-11(16)5-4-6-13(18)19-2;1-2-6(10)3-4-7(11)9-5-8(12)13;1-7-4(6)2-3-5;/h3-9H2,1-2H3,(H,14,17);2-5H2,1H3,(H,9,11)(H,12,13);2-3,5H2,1H3;1H
InChIKeyYJSVXSBQOJVZFI-UHFFFAOYSA-N
XLogP0.65
TPSA225.33 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.09
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl 3-aminopropanoate;methyl 5-oxo-6-(4-oxohexanoylamino)hexanoate;2-(4-oxohexanoylamino)acetic acid;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[(5-amino-4-oxopentanoyl)amino]-5-oxohexanoate
CID 157367237
tert-butyl 2-[(5-amino-4-oxopentanoyl)amino]acetate;6-methoxy-6-oxohexanoic acid;methyl 6-[[2,5-dioxo-5-(2-oxopropylamino)pentyl]amino]-6-oxohexanoate
CID 157116767
N-(3-aminopropyl)-5-oxoheptanamide
CID 91122270
5-(3-carboxypropanoylamino)-4-oxopentanoic acid
CID 102302142
methyl 4-aminobutanoate;dihydrochloride
CID 170991800
dimethyl pentanedioate;hydrochloride
CID 175168861
3-aminopropanoic acid;methyl propanoate
CID 158639053
4-oxo-N-(4-oxohexyl)-5-[[4-oxo-5-(2-oxopropoxy)pentanoyl]amino]pentanamide
CID 158753512
methyl 5-[[2-(methylamino)-2-oxoethyl]amino]-5-oxopentanoate
CID 10798751
2-(7-aminoheptanoylamino)acetic acid
CID 18934956
methyl 7-amino-6-oxoheptanoate
CID 86034752
methyl 11-aminoundecanoate;hydrochloride
CID 12720706

Frequently Asked Questions

What is the IUPAC name of methyl 3-aminopropanoate;methyl 5-oxo-6-(4-oxohexanoylamino)hexanoate;2-(4-oxohexanoylamino)acetic acid;hydrochloride?
The IUPAC name of methyl 3-aminopropanoate;methyl 5-oxo-6-(4-oxohexanoylamino)hexanoate;2-(4-oxohexanoylamino)acetic acid;hydrochloride (CID 157215876) is methyl 3-aminopropanoate;methyl 5-oxo-6-(4-oxohexanoylamino)hexanoate;2-(4-oxohexanoylamino)acetic acid;hydrochloride.
What is the SMILES notation for methyl 3-aminopropanoate;methyl 5-oxo-6-(4-oxohexanoylamino)hexanoate;2-(4-oxohexanoylamino)acetic acid;hydrochloride?
The canonical SMILES for methyl 3-aminopropanoate;methyl 5-oxo-6-(4-oxohexanoylamino)hexanoate;2-(4-oxohexanoylamino)acetic acid;hydrochloride is CCC(=O)CCC(=O)NCC(=O)CCCC(=O)OC.CCC(=O)CCC(=O)NCC(=O)O.COC(=O)CCN.Cl.
What is the InChIKey of methyl 3-aminopropanoate;methyl 5-oxo-6-(4-oxohexanoylamino)hexanoate;2-(4-oxohexanoylamino)acetic acid;hydrochloride?
The InChIKey is YJSVXSBQOJVZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5.C8H13NO4.C4H9NO2.ClH/c1-3-10(15)7-8-12(17)14-9-11(16)5-4-6-13(18)19-2;1-2-6(10)3-4-7(11)9-5-8(12)13;1-7-4(6)2-3-5;/h3-9H2,1-2H3,(H,14,17);2-5H2,1H3,(H,9,11)(H,12,13);2-3,5H2,1H3;1H.
What are the key properties of methyl 3-aminopropanoate;methyl 5-oxo-6-(4-oxohexanoylamino)hexanoate;2-(4-oxohexanoylamino)acetic acid;hydrochloride?
methyl 3-aminopropanoate;methyl 5-oxo-6-(4-oxohexanoylamino)hexanoate;2-(4-oxohexanoylamino)acetic acid;hydrochloride has a molecular weight of 598.09 g/mol, XLogP of 0.65, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-aminopropanoate;methyl 5-oxo-6-(4-oxohexanoylamino)hexanoate;2-(4-oxohexanoylamino)acetic acid;hydrochloride is sourced from PubChem (CID 157215876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).