(2S)-2-[[[(1R)-1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]ethyl]-hydroxyphosphoryl]methyl]-4-phenylbutanoic acid

C20H29N2O6P — CID 155523686

IUPAC(2S)-2-[[[(1R)-1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]ethyl]-hydroxyphosphoryl]methyl]-4-phenylbutanoic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C20H29N2O6P/c1-14(21-19(24)18-9-6-12-22(18)15(2)23)29(27,28)13-17(20(25)26)11-10-16-7-4-3-5-8-16/h3-5,7-8,14,17-18H,6,9-13H2,1-2H3,(H,21,24)(H,25,26)(H,27,28)/t14-,17-,18+/m1/s1
InChIKeyFMGNJAITGHWTNK-OLMNPRSZSA-N
MW424.43 g/mol
LogP2.06
Rot. Bonds9

About (2S)-2-[[[(1R)-1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]ethyl]-hydroxyphosphoryl]methyl]-4-phenylbutanoic acid

(2S)-2-[[[(1R)-1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]ethyl]-hydroxyphosphoryl]methyl]-4-phenylbutanoic acid (PubChem CID 155523686) has the molecular formula C20H29N2O6P and a molecular weight of 424.43 g/mol. Its IUPAC name is (2S)-2-[[[(1R)-1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]ethyl]-hydroxyphosphoryl]methyl]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(1R)-1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]ethyl]-hydroxyphosphoryl]methyl]-4-phenylbutanoic acid
PubChem CID155523686
Molecular FormulaC20H29N2O6P
Molecular Weight424.43 g/mol
Exact Mass424.18
IUPAC Name(2S)-2-[[[(1R)-1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]ethyl]-hydroxyphosphoryl]methyl]-4-phenylbutanoic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C20H29N2O6P/c1-14(21-19(24)18-9-6-12-22(18)15(2)23)29(27,28)13-17(20(25)26)11-10-16-7-4-3-5-8-16/h3-5,7-8,14,17-18H,6,9-13H2,1-2H3,(H,21,24)(H,25,26)(H,27,28)/t14-,17-,18+/m1/s1
InChIKeyFMGNJAITGHWTNK-OLMNPRSZSA-N
XLogP2.06
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-butanoyl-N-[(2S)-4-phenylbutan-2-yl]pyrrolidine-2-carboxamide
CID 94033051
(2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 71372548
(2S)-1-acetyl-N-[(2S)-1-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10254514
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 124682814
(2S)-1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 54561817
2-[2-[(1-acetylpyrrolidine-2-carbonyl)amino]phenyl]acetic acid
CID 119353114
1-methylsulfonyl-N-(4-phenylbutan-2-yl)pyrrolidine-2-carboxamide
CID 51240572
1-[2-[[hydroxy(2-phenylethyl)phosphoryl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 14212863
(2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 71401022
2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18223326
(2S)-1-[(2S)-2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 57264003
(2S)-1-[2-(1-carboxy-3-phenylpropyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 57393223

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(1R)-1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]ethyl]-hydroxyphosphoryl]methyl]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[[(1R)-1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]ethyl]-hydroxyphosphoryl]methyl]-4-phenylbutanoic acid (CID 155523686) is (2S)-2-[[[(1R)-1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]ethyl]-hydroxyphosphoryl]methyl]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[[(1R)-1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]ethyl]-hydroxyphosphoryl]methyl]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[[(1R)-1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]ethyl]-hydroxyphosphoryl]methyl]-4-phenylbutanoic acid is CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[[(1R)-1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]ethyl]-hydroxyphosphoryl]methyl]-4-phenylbutanoic acid?
The InChIKey is FMGNJAITGHWTNK-OLMNPRSZSA-N. The full InChI is InChI=1S/C20H29N2O6P/c1-14(21-19(24)18-9-6-12-22(18)15(2)23)29(27,28)13-17(20(25)26)11-10-16-7-4-3-5-8-16/h3-5,7-8,14,17-18H,6,9-13H2,1-2H3,(H,21,24)(H,25,26)(H,27,28)/t14-,17-,18+/m1/s1.
What are the key properties of (2S)-2-[[[(1R)-1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]ethyl]-hydroxyphosphoryl]methyl]-4-phenylbutanoic acid?
(2S)-2-[[[(1R)-1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]ethyl]-hydroxyphosphoryl]methyl]-4-phenylbutanoic acid has a molecular weight of 424.43 g/mol, XLogP of 2.06, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(1R)-1-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]ethyl]-hydroxyphosphoryl]methyl]-4-phenylbutanoic acid is sourced from PubChem (CID 155523686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).