[4-[[(2S)-2-aminopropanoyl]amino]phenoxy]-[(2R)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphinic acid

C18H27N4O5P — CID 173265133

IUPAC[4-[[(2S)-2-aminopropanoyl]amino]phenoxy]-[(2R)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphinic acid
SMILESC[C@H](N)C(=O)Nc1ccc(OP(=O)(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C18H27N4O5P/c1-12(19)17(23)21-13-6-8-14(9-7-13)27-28(25,26)16-5-3-11-22(16)18(24)15-4-2-10-20-15/h6-9,12,15-16,20H,2-5,10-11,19H2,1H3,(H,21,23)(H,25,26)/t12-,15-,16+/m0/s1
InChIKeyJVLCEAIXGNMKMM-VBNZEHGJSA-N
MW410.41 g/mol
LogP1.24
Rot. Bonds6

About [4-[[(2S)-2-aminopropanoyl]amino]phenoxy]-[(2R)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphinic acid

[4-[[(2S)-2-aminopropanoyl]amino]phenoxy]-[(2R)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphinic acid (PubChem CID 173265133) has the molecular formula C18H27N4O5P and a molecular weight of 410.41 g/mol. Its IUPAC name is [4-[[(2S)-2-aminopropanoyl]amino]phenoxy]-[(2R)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphinic acid.

Molecular Properties

Compound Name[4-[[(2S)-2-aminopropanoyl]amino]phenoxy]-[(2R)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphinic acid
PubChem CID173265133
Molecular FormulaC18H27N4O5P
Molecular Weight410.41 g/mol
Exact Mass410.17
IUPAC Name[4-[[(2S)-2-aminopropanoyl]amino]phenoxy]-[(2R)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphinic acid
SMILESC[C@H](N)C(=O)Nc1ccc(OP(=O)(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2)cc1
InChIInChI=1S/C18H27N4O5P/c1-12(19)17(23)21-13-6-8-14(9-7-13)27-28(25,26)16-5-3-11-22(16)18(24)15-4-2-10-20-15/h6-9,12,15-16,20H,2-5,10-11,19H2,1H3,(H,21,23)(H,25,26)/t12-,15-,16+/m0/s1
InChIKeyJVLCEAIXGNMKMM-VBNZEHGJSA-N
XLogP1.24
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-aminopropanoyl]amino]phenoxy]-[(2R)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphinic acid?
The IUPAC name of [4-[[(2S)-2-aminopropanoyl]amino]phenoxy]-[(2R)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphinic acid (CID 173265133) is [4-[[(2S)-2-aminopropanoyl]amino]phenoxy]-[(2R)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphinic acid.
What is the SMILES notation for [4-[[(2S)-2-aminopropanoyl]amino]phenoxy]-[(2R)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphinic acid?
The canonical SMILES for [4-[[(2S)-2-aminopropanoyl]amino]phenoxy]-[(2R)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphinic acid is C[C@H](N)C(=O)Nc1ccc(OP(=O)(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2)cc1.
What is the InChIKey of [4-[[(2S)-2-aminopropanoyl]amino]phenoxy]-[(2R)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphinic acid?
The InChIKey is JVLCEAIXGNMKMM-VBNZEHGJSA-N. The full InChI is InChI=1S/C18H27N4O5P/c1-12(19)17(23)21-13-6-8-14(9-7-13)27-28(25,26)16-5-3-11-22(16)18(24)15-4-2-10-20-15/h6-9,12,15-16,20H,2-5,10-11,19H2,1H3,(H,21,23)(H,25,26)/t12-,15-,16+/m0/s1.
What are the key properties of [4-[[(2S)-2-aminopropanoyl]amino]phenoxy]-[(2R)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphinic acid?
[4-[[(2S)-2-aminopropanoyl]amino]phenoxy]-[(2R)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphinic acid has a molecular weight of 410.41 g/mol, XLogP of 1.24, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-aminopropanoyl]amino]phenoxy]-[(2R)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]phosphinic acid is sourced from PubChem (CID 173265133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).