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

C23H34N3NaO8S — CID 162647303

IUPACsodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(3-phenylpropoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
SMILESCC(C)C[C@H](NC(=O)OCCCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C23H35N3O8S.Na/c1-15(2)13-18(26-23(30)34-12-6-9-16-7-4-3-5-8-16)21(28)25-19(22(29)35(31,32)33)14-17-10-11-24-20(17)27;/h3-5,7-8,15,17-19,22,29H,6,9-14H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33);/q;+1/p-1/t17-,18-,19-,22?;/m0./s1
InChIKeyOLJNLXSUJYNDGQ-FIGVUBRSSA-M
MW535.60 g/mol
LogP-2.36
Rot. Bonds13

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

sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(3-phenylpropoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (PubChem CID 162647303) has the molecular formula C23H34N3NaO8S and a molecular weight of 535.60 g/mol. Its IUPAC name is sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(3-phenylpropoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Namesodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(3-phenylpropoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
PubChem CID162647303
Molecular FormulaC23H34N3NaO8S
Molecular Weight535.60 g/mol
Exact Mass535.20
IUPAC Namesodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(3-phenylpropoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
SMILESCC(C)C[C@H](NC(=O)OCCCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C23H35N3O8S.Na/c1-15(2)13-18(26-23(30)34-12-6-9-16-7-4-3-5-8-16)21(28)25-19(22(29)35(31,32)33)14-17-10-11-24-20(17)27;/h3-5,7-8,15,17-19,22,29H,6,9-14H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33);/q;+1/p-1/t17-,18-,19-,22?;/m0./s1
InChIKeyOLJNLXSUJYNDGQ-FIGVUBRSSA-M
XLogP-2.36
TPSA173.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 5-2.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-phenylpropoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?
The IUPAC name of sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(3-phenylpropoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate (CID 162647303) is sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(3-phenylpropoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate.
What is the SMILES notation for sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(3-phenylpropoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?
The canonical SMILES for sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(3-phenylpropoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is CC(C)C[C@H](NC(=O)OCCCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(3-phenylpropoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?
The InChIKey is OLJNLXSUJYNDGQ-FIGVUBRSSA-M. The full InChI is InChI=1S/C23H35N3O8S.Na/c1-15(2)13-18(26-23(30)34-12-6-9-16-7-4-3-5-8-16)21(28)25-19(22(29)35(31,32)33)14-17-10-11-24-20(17)27;/h3-5,7-8,15,17-19,22,29H,6,9-14H2,1-2H3,(H,24,27)(H,25,28)(H,26,30)(H,31,32,33);/q;+1/p-1/t17-,18-,19-,22?;/m0./s1.
What are the key properties of sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(3-phenylpropoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate?
sodium (2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(3-phenylpropoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate has a molecular weight of 535.60 g/mol, XLogP of -2.36, 13 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-(3-phenylpropoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate is sourced from PubChem (CID 162647303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).