(2S)-2-[[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid

C17H25N2O5P — CID 24827308

IUPAC(2S)-2-[[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
SMILESC[C@H](N)C(=O)N1CCC[C@@H]1P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H25N2O5P/c1-12(18)16(20)19-9-5-8-15(19)25(23,24)11-14(17(21)22)10-13-6-3-2-4-7-13/h2-4,6-7,12,14-15H,5,8-11,18H2,1H3,(H,21,22)(H,23,24)/t12-,14+,15-/m0/s1
InChIKeyFXKVWUVDPNZKLS-CFVMTHIKSA-N
MW368.37 g/mol
LogP1.50
Rot. Bonds7

About (2S)-2-[[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid

(2S)-2-[[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid (PubChem CID 24827308) has the molecular formula C17H25N2O5P and a molecular weight of 368.37 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
PubChem CID24827308
Molecular FormulaC17H25N2O5P
Molecular Weight368.37 g/mol
Exact Mass368.15
IUPAC Name(2S)-2-[[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid
SMILESC[C@H](N)C(=O)N1CCC[C@@H]1P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H25N2O5P/c1-12(18)16(20)19-9-5-8-15(19)25(23,24)11-14(17(21)22)10-13-6-3-2-4-7-13/h2-4,6-7,12,14-15H,5,8-11,18H2,1H3,(H,21,22)(H,23,24)/t12-,14+,15-/m0/s1
InChIKeyFXKVWUVDPNZKLS-CFVMTHIKSA-N
XLogP1.50
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid (CID 24827308) is (2S)-2-[[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid is C[C@H](N)C(=O)N1CCC[C@@H]1P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
The InChIKey is FXKVWUVDPNZKLS-CFVMTHIKSA-N. The full InChI is InChI=1S/C17H25N2O5P/c1-12(18)16(20)19-9-5-8-15(19)25(23,24)11-14(17(21)22)10-13-6-3-2-4-7-13/h2-4,6-7,12,14-15H,5,8-11,18H2,1H3,(H,21,22)(H,23,24)/t12-,14+,15-/m0/s1.
What are the key properties of (2S)-2-[[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid?
(2S)-2-[[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid has a molecular weight of 368.37 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]-hydroxyphosphoryl]methyl]-3-phenylpropanoic acid is sourced from PubChem (CID 24827308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).