1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid

C17H23N3O7S — CID 162685345

IUPAC1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid
SMILESO=C(CNC(=O)OCc1ccccc1)NC(CC1CCNC1=O)C(O)S(=O)O
InChIInChI=1S/C17H23N3O7S/c21-14(9-19-17(24)27-10-11-4-2-1-3-5-11)20-13(16(23)28(25)26)8-12-6-7-18-15(12)22/h1-5,12-13,16,23H,6-10H2,(H,18,22)(H,19,24)(H,20,21)(H,25,26)
InChIKeyMNHSBGULZBGVFX-UHFFFAOYSA-N
MW413.45 g/mol
LogP-0.54
Rot. Bonds9

About 1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid

1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid (PubChem CID 162685345) has the molecular formula C17H23N3O7S and a molecular weight of 413.45 g/mol. Its IUPAC name is 1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid.

Molecular Properties

Compound Name1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid
PubChem CID162685345
Molecular FormulaC17H23N3O7S
Molecular Weight413.45 g/mol
Exact Mass413.13
IUPAC Name1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid
SMILESO=C(CNC(=O)OCc1ccccc1)NC(CC1CCNC1=O)C(O)S(=O)O
InChIInChI=1S/C17H23N3O7S/c21-14(9-19-17(24)27-10-11-4-2-1-3-5-11)20-13(16(23)28(25)26)8-12-6-7-18-15(12)22/h1-5,12-13,16,23H,6-10H2,(H,18,22)(H,19,24)(H,20,21)(H,25,26)
InChIKeyMNHSBGULZBGVFX-UHFFFAOYSA-N
XLogP-0.54
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 5-0.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid;propane
CID 162685344
(3-chlorophenyl)methyl N-[2-[[4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-2-oxoethyl]carbamate;2-methylpropane
CID 166537830
(2R)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
CID 131704476
(1R,2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CID 137348969
methyl (2S)-3-(2-oxopyrrolidin-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 90368623
benzyl (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 170051086
benzyl N-[(2-oxopyrrolidin-3-yl)amino]carbamate
CID 174500033
sodium (2S)-2-[[(2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
CID 118737651
methyl (2S)-2-[[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156883480
benzyl N-[(2S)-3-cyclohexyl-1-[[(1S,2S)-1-diethoxyphosphoryl-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 72714725
benzyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]butan-2-yl]carbamate
CID 170899457
methyl (2S)-2-[[tert-butyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175379759

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid?
The IUPAC name of 1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid (CID 162685345) is 1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid.
What is the SMILES notation for 1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid?
The canonical SMILES for 1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid is O=C(CNC(=O)OCc1ccccc1)NC(CC1CCNC1=O)C(O)S(=O)O.
What is the InChIKey of 1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid?
The InChIKey is MNHSBGULZBGVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O7S/c21-14(9-19-17(24)27-10-11-4-2-1-3-5-11)20-13(16(23)28(25)26)8-12-6-7-18-15(12)22/h1-5,12-13,16,23H,6-10H2,(H,18,22)(H,19,24)(H,20,21)(H,25,26).
What are the key properties of 1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid?
1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid has a molecular weight of 413.45 g/mol, XLogP of -0.54, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid is sourced from PubChem (CID 162685345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).