acetic acid;methyl 3-[[3-amino-4-(3-aminopropylamino)benzoyl]amino]propanoate;hydrochloride

C16H27ClN4O5 — CID 67805972

IUPACacetic acid;methyl 3-[[3-amino-4-(3-aminopropylamino)benzoyl]amino]propanoate;hydrochloride
SMILESCC(=O)O.COC(=O)CCNC(=O)c1ccc(NCCCN)c(N)c1.Cl
InChIInChI=1S/C14H22N4O3.C2H4O2.ClH/c1-21-13(19)5-8-18-14(20)10-3-4-12(11(16)9-10)17-7-2-6-15;1-2(3)4;/h3-4,9,17H,2,5-8,15-16H2,1H3,(H,18,20);1H3,(H,3,4);1H
InChIKeyCDVVFPUEDSKLFE-UHFFFAOYSA-N
MW390.87 g/mol
LogP0.84
Rot. Bonds8

About acetic acid;methyl 3-[[3-amino-4-(3-aminopropylamino)benzoyl]amino]propanoate;hydrochloride

acetic acid;methyl 3-[[3-amino-4-(3-aminopropylamino)benzoyl]amino]propanoate;hydrochloride (PubChem CID 67805972) has the molecular formula C16H27ClN4O5 and a molecular weight of 390.87 g/mol. Its IUPAC name is acetic acid;methyl 3-[[3-amino-4-(3-aminopropylamino)benzoyl]amino]propanoate;hydrochloride.

Molecular Properties

Compound Nameacetic acid;methyl 3-[[3-amino-4-(3-aminopropylamino)benzoyl]amino]propanoate;hydrochloride
PubChem CID67805972
Molecular FormulaC16H27ClN4O5
Molecular Weight390.87 g/mol
Exact Mass390.17
IUPAC Nameacetic acid;methyl 3-[[3-amino-4-(3-aminopropylamino)benzoyl]amino]propanoate;hydrochloride
SMILESCC(=O)O.COC(=O)CCNC(=O)c1ccc(NCCCN)c(N)c1.Cl
InChIInChI=1S/C14H22N4O3.C2H4O2.ClH/c1-21-13(19)5-8-18-14(20)10-3-4-12(11(16)9-10)17-7-2-6-15;1-2(3)4;/h3-4,9,17H,2,5-8,15-16H2,1H3,(H,18,20);1H3,(H,3,4);1H
InChIKeyCDVVFPUEDSKLFE-UHFFFAOYSA-N
XLogP0.84
TPSA156.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-amino-4-(ethylcarbamoyl)anilino]propanoate
CID 82999985
methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate
CID 43665854
methyl 3-[(4-amino-3-fluorobenzoyl)amino]propanoate
CID 55103215
methyl 3-[(4-amino-3-methoxybenzoyl)amino]propanoate
CID 104782478
3-amino-N-ethyl-4-(pentylamino)benzamide
CID 82999753
methyl 6-[(3-amino-4-methylbenzoyl)amino]hexanoate
CID 110488216
methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate
CID 114003913
4-amino-N-(3-aminopropyl)-3-methoxybenzamide
CID 89121865
methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate
CID 119277505
methyl 3-[[3-nitro-4-(tetradecylamino)benzoyl]amino]propanoate
CID 67804708
3-amino-4-[3-(dimethylamino)propylamino]-N-ethylbenzamide
CID 83000191
3-[[3-amino-4-[2-(4-amino-3,5-dibromophenyl)ethylamino]benzoyl]amino]propanoic acid;hydrochloride
CID 67805429

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl 3-[[3-amino-4-(3-aminopropylamino)benzoyl]amino]propanoate;hydrochloride?
The IUPAC name of acetic acid;methyl 3-[[3-amino-4-(3-aminopropylamino)benzoyl]amino]propanoate;hydrochloride (CID 67805972) is acetic acid;methyl 3-[[3-amino-4-(3-aminopropylamino)benzoyl]amino]propanoate;hydrochloride.
What is the SMILES notation for acetic acid;methyl 3-[[3-amino-4-(3-aminopropylamino)benzoyl]amino]propanoate;hydrochloride?
The canonical SMILES for acetic acid;methyl 3-[[3-amino-4-(3-aminopropylamino)benzoyl]amino]propanoate;hydrochloride is CC(=O)O.COC(=O)CCNC(=O)c1ccc(NCCCN)c(N)c1.Cl.
What is the InChIKey of acetic acid;methyl 3-[[3-amino-4-(3-aminopropylamino)benzoyl]amino]propanoate;hydrochloride?
The InChIKey is CDVVFPUEDSKLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3.C2H4O2.ClH/c1-21-13(19)5-8-18-14(20)10-3-4-12(11(16)9-10)17-7-2-6-15;1-2(3)4;/h3-4,9,17H,2,5-8,15-16H2,1H3,(H,18,20);1H3,(H,3,4);1H.
What are the key properties of acetic acid;methyl 3-[[3-amino-4-(3-aminopropylamino)benzoyl]amino]propanoate;hydrochloride?
acetic acid;methyl 3-[[3-amino-4-(3-aminopropylamino)benzoyl]amino]propanoate;hydrochloride has a molecular weight of 390.87 g/mol, XLogP of 0.84, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl 3-[[3-amino-4-(3-aminopropylamino)benzoyl]amino]propanoate;hydrochloride is sourced from PubChem (CID 67805972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).