[(2R,3R,4S,5S,6S)-2-[[[2-[ethyl(4-phenylbutanoyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate

C21H29N2O16S3-3 — CID 91900385

IUPAC[(2R,3R,4S,5S,6S)-2-[[[2-[ethyl(4-phenylbutanoyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate
SMILESCCN(CC(=O)NC[C@H]1O[C@H](OC)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])C(=O)CCCc1ccccc1
InChIInChI=1S/C21H32N2O16S3/c1-3-23(17(25)11-7-10-14-8-5-4-6-9-14)13-16(24)22-12-15-18(37-40(26,27)28)19(38-41(29,30)31)20(21(35-2)36-15)39-42(32,33)34/h4-6,8-9,15,18-21H,3,7,10-13H2,1-2H3,(H,22,24)(H,26,27,28)(H,29,30,31)(H,32,33,34)/p-3/t15-,18-,19+,20+,21+/m1/s1
InChIKeyRVDSDHOGRRBRKV-MKCNHSFFSA-K
MW661.66 g/mol
LogP-2.12
Rot. Bonds16

About [(2R,3R,4S,5S,6S)-2-[[[2-[ethyl(4-phenylbutanoyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate

[(2R,3R,4S,5S,6S)-2-[[[2-[ethyl(4-phenylbutanoyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate (PubChem CID 91900385) has the molecular formula C21H29N2O16S3-3 and a molecular weight of 661.66 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-2-[[[2-[ethyl(4-phenylbutanoyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-2-[[[2-[ethyl(4-phenylbutanoyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate
PubChem CID91900385
Molecular FormulaC21H29N2O16S3-3
Molecular Weight661.66 g/mol
Exact Mass661.07
IUPAC Name[(2R,3R,4S,5S,6S)-2-[[[2-[ethyl(4-phenylbutanoyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate
SMILESCCN(CC(=O)NC[C@H]1O[C@H](OC)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])C(=O)CCCc1ccccc1
InChIInChI=1S/C21H32N2O16S3/c1-3-23(17(25)11-7-10-14-8-5-4-6-9-14)13-16(24)22-12-15-18(37-40(26,27)28)19(38-41(29,30)31)20(21(35-2)36-15)39-42(32,33)34/h4-6,8-9,15,18-21H,3,7,10-13H2,1-2H3,(H,22,24)(H,26,27,28)(H,29,30,31)(H,32,33,34)/p-3/t15-,18-,19+,20+,21+/m1/s1
InChIKeyRVDSDHOGRRBRKV-MKCNHSFFSA-K
XLogP-2.12
TPSA267.16 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.66
LogP ≤ 5-2.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-2-[[[2-[ethyl(4-phenylbutanoyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate?
The IUPAC name of [(2R,3R,4S,5S,6S)-2-[[[2-[ethyl(4-phenylbutanoyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate (CID 91900385) is [(2R,3R,4S,5S,6S)-2-[[[2-[ethyl(4-phenylbutanoyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-2-[[[2-[ethyl(4-phenylbutanoyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-2-[[[2-[ethyl(4-phenylbutanoyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate is CCN(CC(=O)NC[C@H]1O[C@H](OC)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])C(=O)CCCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S,6S)-2-[[[2-[ethyl(4-phenylbutanoyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate?
The InChIKey is RVDSDHOGRRBRKV-MKCNHSFFSA-K. The full InChI is InChI=1S/C21H32N2O16S3/c1-3-23(17(25)11-7-10-14-8-5-4-6-9-14)13-16(24)22-12-15-18(37-40(26,27)28)19(38-41(29,30)31)20(21(35-2)36-15)39-42(32,33)34/h4-6,8-9,15,18-21H,3,7,10-13H2,1-2H3,(H,22,24)(H,26,27,28)(H,29,30,31)(H,32,33,34)/p-3/t15-,18-,19+,20+,21+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-2-[[[2-[ethyl(4-phenylbutanoyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate?
[(2R,3R,4S,5S,6S)-2-[[[2-[ethyl(4-phenylbutanoyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate has a molecular weight of 661.66 g/mol, XLogP of -2.12, 16 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-2-[[[2-[ethyl(4-phenylbutanoyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate is sourced from PubChem (CID 91900385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).