(2S)-2-[[(5-ethyl-1,3-dioxan-5-yl)oxycarbonylamino]-(4-methylpentanoyl)amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid

C20H35N3O10S — CID 175392252

IUPAC(2S)-2-[[(5-ethyl-1,3-dioxan-5-yl)oxycarbonylamino]-(4-methylpentanoyl)amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
SMILESCCC1(OC(=O)NN(C(=O)CCC(C)C)[C@@H](CC2CCNC2=O)C(O)S(=O)(=O)O)COCOC1
InChIInChI=1S/C20H35N3O10S/c1-4-20(10-31-12-32-11-20)33-19(27)22-23(16(24)6-5-13(2)3)15(18(26)34(28,29)30)9-14-7-8-21-17(14)25/h13-15,18,26H,4-12H2,1-3H3,(H,21,25)(H,22,27)(H,28,29,30)/t14?,15-,18?/m0/s1
InChIKeyNGWSOZMGQFCFJS-CSLYMUCUSA-N
MW509.58 g/mol
LogP0.15
Rot. Bonds10

About (2S)-2-[[(5-ethyl-1,3-dioxan-5-yl)oxycarbonylamino]-(4-methylpentanoyl)amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid

(2S)-2-[[(5-ethyl-1,3-dioxan-5-yl)oxycarbonylamino]-(4-methylpentanoyl)amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid (PubChem CID 175392252) has the molecular formula C20H35N3O10S and a molecular weight of 509.58 g/mol. Its IUPAC name is (2S)-2-[[(5-ethyl-1,3-dioxan-5-yl)oxycarbonylamino]-(4-methylpentanoyl)amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-2-[[(5-ethyl-1,3-dioxan-5-yl)oxycarbonylamino]-(4-methylpentanoyl)amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
PubChem CID175392252
Molecular FormulaC20H35N3O10S
Molecular Weight509.58 g/mol
Exact Mass509.20
IUPAC Name(2S)-2-[[(5-ethyl-1,3-dioxan-5-yl)oxycarbonylamino]-(4-methylpentanoyl)amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid
SMILESCCC1(OC(=O)NN(C(=O)CCC(C)C)[C@@H](CC2CCNC2=O)C(O)S(=O)(=O)O)COCOC1
InChIInChI=1S/C20H35N3O10S/c1-4-20(10-31-12-32-11-20)33-19(27)22-23(16(24)6-5-13(2)3)15(18(26)34(28,29)30)9-14-7-8-21-17(14)25/h13-15,18,26H,4-12H2,1-3H3,(H,21,25)(H,22,27)(H,28,29,30)/t14?,15-,18?/m0/s1
InChIKeyNGWSOZMGQFCFJS-CSLYMUCUSA-N
XLogP0.15
TPSA180.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5-ethyl-1,3-dioxan-5-yl)oxycarbonylamino]-(4-methylpentanoyl)amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid?
The IUPAC name of (2S)-2-[[(5-ethyl-1,3-dioxan-5-yl)oxycarbonylamino]-(4-methylpentanoyl)amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid (CID 175392252) is (2S)-2-[[(5-ethyl-1,3-dioxan-5-yl)oxycarbonylamino]-(4-methylpentanoyl)amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid.
What is the SMILES notation for (2S)-2-[[(5-ethyl-1,3-dioxan-5-yl)oxycarbonylamino]-(4-methylpentanoyl)amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid?
The canonical SMILES for (2S)-2-[[(5-ethyl-1,3-dioxan-5-yl)oxycarbonylamino]-(4-methylpentanoyl)amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid is CCC1(OC(=O)NN(C(=O)CCC(C)C)[C@@H](CC2CCNC2=O)C(O)S(=O)(=O)O)COCOC1.
What is the InChIKey of (2S)-2-[[(5-ethyl-1,3-dioxan-5-yl)oxycarbonylamino]-(4-methylpentanoyl)amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid?
The InChIKey is NGWSOZMGQFCFJS-CSLYMUCUSA-N. The full InChI is InChI=1S/C20H35N3O10S/c1-4-20(10-31-12-32-11-20)33-19(27)22-23(16(24)6-5-13(2)3)15(18(26)34(28,29)30)9-14-7-8-21-17(14)25/h13-15,18,26H,4-12H2,1-3H3,(H,21,25)(H,22,27)(H,28,29,30)/t14?,15-,18?/m0/s1.
What are the key properties of (2S)-2-[[(5-ethyl-1,3-dioxan-5-yl)oxycarbonylamino]-(4-methylpentanoyl)amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid?
(2S)-2-[[(5-ethyl-1,3-dioxan-5-yl)oxycarbonylamino]-(4-methylpentanoyl)amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid has a molecular weight of 509.58 g/mol, XLogP of 0.15, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5-ethyl-1,3-dioxan-5-yl)oxycarbonylamino]-(4-methylpentanoyl)amino]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid is sourced from PubChem (CID 175392252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).