sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(2-phenylethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate

C22H32N3NaO8S — CID 71518844

IUPACsodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(2-phenylethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate
SMILESCC(C)C[C@H](NC(=O)OCCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H33N3O8S.Na/c1-14(2)12-17(25-22(29)33-11-9-15-6-4-3-5-7-15)20(27)24-18(21(28)34(30,31)32)13-16-8-10-23-19(16)26;/h3-7,14,16-18,21,28H,8-13H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32);/q;+1/p-1/t16?,17-,18-,21?;/m0./s1
InChIKeyAYIOIJFGGRUJHG-KJJAKZCHSA-M
MW521.57 g/mol
LogP-2.75
Rot. Bonds12

About sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(2-phenylethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate

sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(2-phenylethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate (PubChem CID 71518844) has the molecular formula C22H32N3NaO8S and a molecular weight of 521.57 g/mol. Its IUPAC name is sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(2-phenylethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate.

Molecular Properties

Compound Namesodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(2-phenylethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate
PubChem CID71518844
Molecular FormulaC22H32N3NaO8S
Molecular Weight521.57 g/mol
Exact Mass521.18
IUPAC Namesodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(2-phenylethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate
SMILESCC(C)C[C@H](NC(=O)OCCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C22H33N3O8S.Na/c1-14(2)12-17(25-22(29)33-11-9-15-6-4-3-5-7-15)20(27)24-18(21(28)34(30,31)32)13-16-8-10-23-19(16)26;/h3-7,14,16-18,21,28H,8-13H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32);/q;+1/p-1/t16?,17-,18-,21?;/m0./s1
InChIKeyAYIOIJFGGRUJHG-KJJAKZCHSA-M
XLogP-2.75
TPSA173.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 5-2.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(2-phenylethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate?
The IUPAC name of sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(2-phenylethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate (CID 71518844) is sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(2-phenylethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate.
What is the SMILES notation for sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(2-phenylethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate?
The canonical SMILES for sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(2-phenylethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate is CC(C)C[C@H](NC(=O)OCCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(2-phenylethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate?
The InChIKey is AYIOIJFGGRUJHG-KJJAKZCHSA-M. The full InChI is InChI=1S/C22H33N3O8S.Na/c1-14(2)12-17(25-22(29)33-11-9-15-6-4-3-5-7-15)20(27)24-18(21(28)34(30,31)32)13-16-8-10-23-19(16)26;/h3-7,14,16-18,21,28H,8-13H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32);/q;+1/p-1/t16?,17-,18-,21?;/m0./s1.
What are the key properties of sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(2-phenylethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate?
sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(2-phenylethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate has a molecular weight of 521.57 g/mol, XLogP of -2.75, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(2-phenylethoxycarbonylamino)pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonate is sourced from PubChem (CID 71518844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).