butyl 3-[(2S)-2-amino-3-(4-diethoxyphosphorylphenyl)propanoyl]piperazine-1-carboxylate

C22H36N3O6P — CID 141396309

IUPACbutyl 3-[(2S)-2-amino-3-(4-diethoxyphosphorylphenyl)propanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCNC(C(=O)[C@@H](N)Cc2ccc(P(=O)(OCC)OCC)cc2)C1
InChIInChI=1S/C22H36N3O6P/c1-4-7-14-29-22(27)25-13-12-24-20(16-25)21(26)19(23)15-17-8-10-18(11-9-17)32(28,30-5-2)31-6-3/h8-11,19-20,24H,4-7,12-16,23H2,1-3H3/t19-,20?/m0/s1
InChIKeyPCAJNBGSHVHWLW-XJDOXCRVSA-N
MW469.52 g/mol
LogP2.23
Rot. Bonds12

About butyl 3-[(2S)-2-amino-3-(4-diethoxyphosphorylphenyl)propanoyl]piperazine-1-carboxylate

butyl 3-[(2S)-2-amino-3-(4-diethoxyphosphorylphenyl)propanoyl]piperazine-1-carboxylate (PubChem CID 141396309) has the molecular formula C22H36N3O6P and a molecular weight of 469.52 g/mol. Its IUPAC name is butyl 3-[(2S)-2-amino-3-(4-diethoxyphosphorylphenyl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-[(2S)-2-amino-3-(4-diethoxyphosphorylphenyl)propanoyl]piperazine-1-carboxylate
PubChem CID141396309
Molecular FormulaC22H36N3O6P
Molecular Weight469.52 g/mol
Exact Mass469.23
IUPAC Namebutyl 3-[(2S)-2-amino-3-(4-diethoxyphosphorylphenyl)propanoyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCNC(C(=O)[C@@H](N)Cc2ccc(P(=O)(OCC)OCC)cc2)C1
InChIInChI=1S/C22H36N3O6P/c1-4-7-14-29-22(27)25-13-12-24-20(16-25)21(26)19(23)15-17-8-10-18(11-9-17)32(28,30-5-2)31-6-3/h8-11,19-20,24H,4-7,12-16,23H2,1-3H3/t19-,20?/m0/s1
InChIKeyPCAJNBGSHVHWLW-XJDOXCRVSA-N
XLogP2.23
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

butyl 4-[(2S)-3-(4-diethoxyphosphorylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 87455666
butyl 3-phenylpiperazine-1-carboxylate
CID 82246377
2-amino-3-[4-(diethoxyphosphorylmethyl)phenyl]-1-piperazin-1-ylpropan-1-one
CID 174618701
butyl 5-methyl-1,4-diazepane-1-carboxylate
CID 82241789
butyl 2-amino-3-(4-fluorophenyl)propanoate
CID 20837625
butyl aziridine-1-carboxylate
CID 12641
butyl 4-(2-amino-4-methoxybutanoyl)piperazine-1-carboxylate
CID 68599877
1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride
CID 45072570
1-O-benzyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate;hydrochloride
CID 45072569
butyl 2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate
CID 118142587
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
ethyl 3-phenylpiperazine-1-carboxylate
CID 2771740

Frequently Asked Questions

What is the IUPAC name of butyl 3-[(2S)-2-amino-3-(4-diethoxyphosphorylphenyl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of butyl 3-[(2S)-2-amino-3-(4-diethoxyphosphorylphenyl)propanoyl]piperazine-1-carboxylate (CID 141396309) is butyl 3-[(2S)-2-amino-3-(4-diethoxyphosphorylphenyl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 3-[(2S)-2-amino-3-(4-diethoxyphosphorylphenyl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 3-[(2S)-2-amino-3-(4-diethoxyphosphorylphenyl)propanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCNC(C(=O)[C@@H](N)Cc2ccc(P(=O)(OCC)OCC)cc2)C1.
What is the InChIKey of butyl 3-[(2S)-2-amino-3-(4-diethoxyphosphorylphenyl)propanoyl]piperazine-1-carboxylate?
The InChIKey is PCAJNBGSHVHWLW-XJDOXCRVSA-N. The full InChI is InChI=1S/C22H36N3O6P/c1-4-7-14-29-22(27)25-13-12-24-20(16-25)21(26)19(23)15-17-8-10-18(11-9-17)32(28,30-5-2)31-6-3/h8-11,19-20,24H,4-7,12-16,23H2,1-3H3/t19-,20?/m0/s1.
What are the key properties of butyl 3-[(2S)-2-amino-3-(4-diethoxyphosphorylphenyl)propanoyl]piperazine-1-carboxylate?
butyl 3-[(2S)-2-amino-3-(4-diethoxyphosphorylphenyl)propanoyl]piperazine-1-carboxylate has a molecular weight of 469.52 g/mol, XLogP of 2.23, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[(2S)-2-amino-3-(4-diethoxyphosphorylphenyl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 141396309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).