(2S,3R)-2-[[(2S,3R)-2-[[4-(4-ethylphenyl)phenyl]sulfinylamino]-3-hydroxybutanoyl]amino]-N,3-dihydroxybutanamide

C22H29N3O6S — CID 58670431

IUPAC(2S,3R)-2-[[(2S,3R)-2-[[4-(4-ethylphenyl)phenyl]sulfinylamino]-3-hydroxybutanoyl]amino]-N,3-dihydroxybutanamide
SMILESCCc1ccc(-c2ccc(S(=O)N[C@H](C(=O)N[C@H](C(=O)NO)[C@@H](C)O)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C22H29N3O6S/c1-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)32(31)25-20(14(3)27)21(28)23-19(13(2)26)22(29)24-30/h5-14,19-20,25-27,30H,4H2,1-3H3,(H,23,28)(H,24,29)/t13-,14-,19+,20+,32?/m1/s1
InChIKeyDVLNQFTWZXCYRU-LMKHOESVSA-N
MW463.56 g/mol
LogP0.65
Rot. Bonds10

About (2S,3R)-2-[[(2S,3R)-2-[[4-(4-ethylphenyl)phenyl]sulfinylamino]-3-hydroxybutanoyl]amino]-N,3-dihydroxybutanamide

(2S,3R)-2-[[(2S,3R)-2-[[4-(4-ethylphenyl)phenyl]sulfinylamino]-3-hydroxybutanoyl]amino]-N,3-dihydroxybutanamide (PubChem CID 58670431) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is (2S,3R)-2-[[(2S,3R)-2-[[4-(4-ethylphenyl)phenyl]sulfinylamino]-3-hydroxybutanoyl]amino]-N,3-dihydroxybutanamide.

Molecular Properties

Compound Name(2S,3R)-2-[[(2S,3R)-2-[[4-(4-ethylphenyl)phenyl]sulfinylamino]-3-hydroxybutanoyl]amino]-N,3-dihydroxybutanamide
PubChem CID58670431
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC Name(2S,3R)-2-[[(2S,3R)-2-[[4-(4-ethylphenyl)phenyl]sulfinylamino]-3-hydroxybutanoyl]amino]-N,3-dihydroxybutanamide
SMILESCCc1ccc(-c2ccc(S(=O)N[C@H](C(=O)N[C@H](C(=O)NO)[C@@H](C)O)[C@@H](C)O)cc2)cc1
InChIInChI=1S/C22H29N3O6S/c1-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)32(31)25-20(14(3)27)21(28)23-19(13(2)26)22(29)24-30/h5-14,19-20,25-27,30H,4H2,1-3H3,(H,23,28)(H,24,29)/t13-,14-,19+,20+,32?/m1/s1
InChIKeyDVLNQFTWZXCYRU-LMKHOESVSA-N
XLogP0.65
TPSA147.99 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 50.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2S,3R)-2-[[4-(4-ethylphenyl)phenyl]sulfinylamino]-3-hydroxybutanoyl]amino]-N,3-dihydroxybutanamide?
The IUPAC name of (2S,3R)-2-[[(2S,3R)-2-[[4-(4-ethylphenyl)phenyl]sulfinylamino]-3-hydroxybutanoyl]amino]-N,3-dihydroxybutanamide (CID 58670431) is (2S,3R)-2-[[(2S,3R)-2-[[4-(4-ethylphenyl)phenyl]sulfinylamino]-3-hydroxybutanoyl]amino]-N,3-dihydroxybutanamide.
What is the SMILES notation for (2S,3R)-2-[[(2S,3R)-2-[[4-(4-ethylphenyl)phenyl]sulfinylamino]-3-hydroxybutanoyl]amino]-N,3-dihydroxybutanamide?
The canonical SMILES for (2S,3R)-2-[[(2S,3R)-2-[[4-(4-ethylphenyl)phenyl]sulfinylamino]-3-hydroxybutanoyl]amino]-N,3-dihydroxybutanamide is CCc1ccc(-c2ccc(S(=O)N[C@H](C(=O)N[C@H](C(=O)NO)[C@@H](C)O)[C@@H](C)O)cc2)cc1.
What is the InChIKey of (2S,3R)-2-[[(2S,3R)-2-[[4-(4-ethylphenyl)phenyl]sulfinylamino]-3-hydroxybutanoyl]amino]-N,3-dihydroxybutanamide?
The InChIKey is DVLNQFTWZXCYRU-LMKHOESVSA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)32(31)25-20(14(3)27)21(28)23-19(13(2)26)22(29)24-30/h5-14,19-20,25-27,30H,4H2,1-3H3,(H,23,28)(H,24,29)/t13-,14-,19+,20+,32?/m1/s1.
What are the key properties of (2S,3R)-2-[[(2S,3R)-2-[[4-(4-ethylphenyl)phenyl]sulfinylamino]-3-hydroxybutanoyl]amino]-N,3-dihydroxybutanamide?
(2S,3R)-2-[[(2S,3R)-2-[[4-(4-ethylphenyl)phenyl]sulfinylamino]-3-hydroxybutanoyl]amino]-N,3-dihydroxybutanamide has a molecular weight of 463.56 g/mol, XLogP of 0.65, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2S,3R)-2-[[4-(4-ethylphenyl)phenyl]sulfinylamino]-3-hydroxybutanoyl]amino]-N,3-dihydroxybutanamide is sourced from PubChem (CID 58670431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).