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

C20H31N3O7S — CID 162685344

IUPAC1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid;propane
SMILESCCC.O=C(CNC(=O)OCc1ccccc1)NC(CC1CCNC1=O)C(O)S(=O)O
InChIInChI=1S/C17H23N3O7S.C3H8/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;1-3-2/h1-5,12-13,16,23H,6-10H2,(H,18,22)(H,19,24)(H,20,21)(H,25,26);3H2,1-2H3
InChIKeyFBRTUYBZNXRZPL-UHFFFAOYSA-N
MW457.55 g/mol
LogP0.88
Rot. Bonds9

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

1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid;propane (PubChem CID 162685344) has the molecular formula C20H31N3O7S and a molecular weight of 457.55 g/mol. Its IUPAC name is 1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid;propane.

Molecular Properties

Compound Name1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid;propane
PubChem CID162685344
Molecular FormulaC20H31N3O7S
Molecular Weight457.55 g/mol
Exact Mass457.19
IUPAC Name1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid;propane
SMILESCCC.O=C(CNC(=O)OCc1ccccc1)NC(CC1CCNC1=O)C(O)S(=O)O
InChIInChI=1S/C17H23N3O7S.C3H8/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;1-3-2/h1-5,12-13,16,23H,6-10H2,(H,18,22)(H,19,24)(H,20,21)(H,25,26);3H2,1-2H3
InChIKeyFBRTUYBZNXRZPL-UHFFFAOYSA-N
XLogP0.88
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 50.88
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
CID 162685345
(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 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 (E,4S)-4-amino-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 170051086
methyl (2S)-2-[[2-methylpropyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156883480
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-[[tert-butyl(phenylmethoxycarbonylamino)carbamoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175379759
benzyl N-[(2S)-5-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate
CID 166881821

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;propane?
The IUPAC name of 1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid;propane (CID 162685344) is 1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid;propane.
What is the SMILES notation for 1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid;propane?
The canonical SMILES for 1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid;propane is CCC.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;propane?
The InChIKey is FBRTUYBZNXRZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O7S.C3H8/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;1-3-2/h1-5,12-13,16,23H,6-10H2,(H,18,22)(H,19,24)(H,20,21)(H,25,26);3H2,1-2H3.
What are the key properties of 1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid;propane?
1-hydroxy-3-(2-oxopyrrolidin-3-yl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propane-1-sulfinic acid;propane has a molecular weight of 457.55 g/mol, XLogP of 0.88, 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;propane is sourced from PubChem (CID 162685344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).