5-[4-[(2R)-2-amino-3-diethoxyphosphorylpropanoyl]piperazin-1-yl]pentanoic acid;hydrochloride

C16H33ClN3O6P — CID 174603531

IUPAC5-[4-[(2R)-2-amino-3-diethoxyphosphorylpropanoyl]piperazin-1-yl]pentanoic acid;hydrochloride
SMILESCCOP(=O)(C[C@H](N)C(=O)N1CCN(CCCCC(=O)O)CC1)OCC.Cl
InChIInChI=1S/C16H32N3O6P.ClH/c1-3-24-26(23,25-4-2)13-14(17)16(22)19-11-9-18(10-12-19)8-6-5-7-15(20)21;/h14H,3-13,17H2,1-2H3,(H,20,21);1H/t14-;/m0./s1
InChIKeyBYQGRVCWEPTSMG-UQKRIMTDSA-N
MW429.88 g/mol
LogP1.40
Rot. Bonds12

About 5-[4-[(2R)-2-amino-3-diethoxyphosphorylpropanoyl]piperazin-1-yl]pentanoic acid;hydrochloride

5-[4-[(2R)-2-amino-3-diethoxyphosphorylpropanoyl]piperazin-1-yl]pentanoic acid;hydrochloride (PubChem CID 174603531) has the molecular formula C16H33ClN3O6P and a molecular weight of 429.88 g/mol. Its IUPAC name is 5-[4-[(2R)-2-amino-3-diethoxyphosphorylpropanoyl]piperazin-1-yl]pentanoic acid;hydrochloride.

Molecular Properties

Compound Name5-[4-[(2R)-2-amino-3-diethoxyphosphorylpropanoyl]piperazin-1-yl]pentanoic acid;hydrochloride
PubChem CID174603531
Molecular FormulaC16H33ClN3O6P
Molecular Weight429.88 g/mol
Exact Mass429.18
IUPAC Name5-[4-[(2R)-2-amino-3-diethoxyphosphorylpropanoyl]piperazin-1-yl]pentanoic acid;hydrochloride
SMILESCCOP(=O)(C[C@H](N)C(=O)N1CCN(CCCCC(=O)O)CC1)OCC.Cl
InChIInChI=1S/C16H32N3O6P.ClH/c1-3-24-26(23,25-4-2)13-14(17)16(22)19-11-9-18(10-12-19)8-6-5-7-15(20)21;/h14H,3-13,17H2,1-2H3,(H,20,21);1H/t14-;/m0./s1
InChIKeyBYQGRVCWEPTSMG-UQKRIMTDSA-N
XLogP1.40
TPSA122.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-3-diethoxyphosphorylpropanoyl)piperazine-1-carboxylic acid
CID 134366859
ethyl 4-(2-amino-3-diethoxyphosphorylpropanoyl)-2-methylpiperazine-1-carboxylate
CID 87472948
ethyl 4-[(2S)-2-amino-4-diethoxyphosphorylbutanoyl]piperazine-1-carboxylate
CID 87456486
6-(aziridin-1-yl)hexanoic acid
CID 141385441
3-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]propanoic acid
CID 61162188
4-(4-acetylpiperazin-1-yl)butanoic acid
CID 20992242
5-[4-[2-[amino(cyclopropyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]piperazin-1-yl]pentanoic acid
CID 174709056
2-[4,7-bis(carboxymethyl)-10-(2-diethoxyphosphorylethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 91338855
2-amino-1-(4-propylpiperazin-1-yl)hexan-1-one
CID 60854021
13-diethoxyphosphoryltridecanoic acid
CID 87637864
11-diethoxyphosphorylundecanoic acid
CID 45158998
2-amino-1-[4-(2-ethoxyethyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119843308

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2R)-2-amino-3-diethoxyphosphorylpropanoyl]piperazin-1-yl]pentanoic acid;hydrochloride?
The IUPAC name of 5-[4-[(2R)-2-amino-3-diethoxyphosphorylpropanoyl]piperazin-1-yl]pentanoic acid;hydrochloride (CID 174603531) is 5-[4-[(2R)-2-amino-3-diethoxyphosphorylpropanoyl]piperazin-1-yl]pentanoic acid;hydrochloride.
What is the SMILES notation for 5-[4-[(2R)-2-amino-3-diethoxyphosphorylpropanoyl]piperazin-1-yl]pentanoic acid;hydrochloride?
The canonical SMILES for 5-[4-[(2R)-2-amino-3-diethoxyphosphorylpropanoyl]piperazin-1-yl]pentanoic acid;hydrochloride is CCOP(=O)(C[C@H](N)C(=O)N1CCN(CCCCC(=O)O)CC1)OCC.Cl.
What is the InChIKey of 5-[4-[(2R)-2-amino-3-diethoxyphosphorylpropanoyl]piperazin-1-yl]pentanoic acid;hydrochloride?
The InChIKey is BYQGRVCWEPTSMG-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H32N3O6P.ClH/c1-3-24-26(23,25-4-2)13-14(17)16(22)19-11-9-18(10-12-19)8-6-5-7-15(20)21;/h14H,3-13,17H2,1-2H3,(H,20,21);1H/t14-;/m0./s1.
What are the key properties of 5-[4-[(2R)-2-amino-3-diethoxyphosphorylpropanoyl]piperazin-1-yl]pentanoic acid;hydrochloride?
5-[4-[(2R)-2-amino-3-diethoxyphosphorylpropanoyl]piperazin-1-yl]pentanoic acid;hydrochloride has a molecular weight of 429.88 g/mol, XLogP of 1.40, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2R)-2-amino-3-diethoxyphosphorylpropanoyl]piperazin-1-yl]pentanoic acid;hydrochloride is sourced from PubChem (CID 174603531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).