[ethyl-[(2S)-pyrrolidine-2-carbonyl]oxycarbonylamino]methyl-(4-phenylbutyl)phosphinic acid

C19H29N2O5P — CID 88694251

IUPAC[ethyl-[(2S)-pyrrolidine-2-carbonyl]oxycarbonylamino]methyl-(4-phenylbutyl)phosphinic acid
SMILESCCN(CP(=O)(O)CCCCc1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C19H29N2O5P/c1-2-21(19(23)26-18(22)17-12-8-13-20-17)15-27(24,25)14-7-6-11-16-9-4-3-5-10-16/h3-5,9-10,17,20H,2,6-8,11-15H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyVSHYGTRXXXQHAY-KRWDZBQOSA-N
MW396.42 g/mol
LogP2.97
Rot. Bonds9

About [ethyl-[(2S)-pyrrolidine-2-carbonyl]oxycarbonylamino]methyl-(4-phenylbutyl)phosphinic acid

[ethyl-[(2S)-pyrrolidine-2-carbonyl]oxycarbonylamino]methyl-(4-phenylbutyl)phosphinic acid (PubChem CID 88694251) has the molecular formula C19H29N2O5P and a molecular weight of 396.42 g/mol. Its IUPAC name is [ethyl-[(2S)-pyrrolidine-2-carbonyl]oxycarbonylamino]methyl-(4-phenylbutyl)phosphinic acid.

Molecular Properties

Compound Name[ethyl-[(2S)-pyrrolidine-2-carbonyl]oxycarbonylamino]methyl-(4-phenylbutyl)phosphinic acid
PubChem CID88694251
Molecular FormulaC19H29N2O5P
Molecular Weight396.42 g/mol
Exact Mass396.18
IUPAC Name[ethyl-[(2S)-pyrrolidine-2-carbonyl]oxycarbonylamino]methyl-(4-phenylbutyl)phosphinic acid
SMILESCCN(CP(=O)(O)CCCCc1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C19H29N2O5P/c1-2-21(19(23)26-18(22)17-12-8-13-20-17)15-27(24,25)14-7-6-11-16-9-4-3-5-10-16/h3-5,9-10,17,20H,2,6-8,11-15H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyVSHYGTRXXXQHAY-KRWDZBQOSA-N
XLogP2.97
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [ethyl-[(2S)-pyrrolidine-2-carbonyl]oxycarbonylamino]methyl-(4-phenylbutyl)phosphinic acid?
The IUPAC name of [ethyl-[(2S)-pyrrolidine-2-carbonyl]oxycarbonylamino]methyl-(4-phenylbutyl)phosphinic acid (CID 88694251) is [ethyl-[(2S)-pyrrolidine-2-carbonyl]oxycarbonylamino]methyl-(4-phenylbutyl)phosphinic acid.
What is the SMILES notation for [ethyl-[(2S)-pyrrolidine-2-carbonyl]oxycarbonylamino]methyl-(4-phenylbutyl)phosphinic acid?
The canonical SMILES for [ethyl-[(2S)-pyrrolidine-2-carbonyl]oxycarbonylamino]methyl-(4-phenylbutyl)phosphinic acid is CCN(CP(=O)(O)CCCCc1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of [ethyl-[(2S)-pyrrolidine-2-carbonyl]oxycarbonylamino]methyl-(4-phenylbutyl)phosphinic acid?
The InChIKey is VSHYGTRXXXQHAY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29N2O5P/c1-2-21(19(23)26-18(22)17-12-8-13-20-17)15-27(24,25)14-7-6-11-16-9-4-3-5-10-16/h3-5,9-10,17,20H,2,6-8,11-15H2,1H3,(H,24,25)/t17-/m0/s1.
What are the key properties of [ethyl-[(2S)-pyrrolidine-2-carbonyl]oxycarbonylamino]methyl-(4-phenylbutyl)phosphinic acid?
[ethyl-[(2S)-pyrrolidine-2-carbonyl]oxycarbonylamino]methyl-(4-phenylbutyl)phosphinic acid has a molecular weight of 396.42 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl-[(2S)-pyrrolidine-2-carbonyl]oxycarbonylamino]methyl-(4-phenylbutyl)phosphinic acid is sourced from PubChem (CID 88694251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).