(2S,3R)-3-hydroxy-2-[[4-[4-(morpholin-4-ylmethyl)phenyl]sulfanylbenzoyl]amino]butanoic acid

C22H26N2O5S — CID 141486427

IUPAC(2S,3R)-3-hydroxy-2-[[4-[4-(morpholin-4-ylmethyl)phenyl]sulfanylbenzoyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(Sc2ccc(CN3CCOCC3)cc2)cc1)C(=O)O
InChIInChI=1S/C22H26N2O5S/c1-15(25)20(22(27)28)23-21(26)17-4-8-19(9-5-17)30-18-6-2-16(3-7-18)14-24-10-12-29-13-11-24/h2-9,15,20,25H,10-14H2,1H3,(H,23,26)(H,27,28)/t15-,20+/m1/s1
InChIKeyUDNDFXTYGOCOTE-QRWLVFNGSA-N
MW430.53 g/mol
LogP2.23
Rot. Bonds8

About (2S,3R)-3-hydroxy-2-[[4-[4-(morpholin-4-ylmethyl)phenyl]sulfanylbenzoyl]amino]butanoic acid

(2S,3R)-3-hydroxy-2-[[4-[4-(morpholin-4-ylmethyl)phenyl]sulfanylbenzoyl]amino]butanoic acid (PubChem CID 141486427) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[4-[4-(morpholin-4-ylmethyl)phenyl]sulfanylbenzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[4-[4-(morpholin-4-ylmethyl)phenyl]sulfanylbenzoyl]amino]butanoic acid
PubChem CID141486427
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name(2S,3R)-3-hydroxy-2-[[4-[4-(morpholin-4-ylmethyl)phenyl]sulfanylbenzoyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1ccc(Sc2ccc(CN3CCOCC3)cc2)cc1)C(=O)O
InChIInChI=1S/C22H26N2O5S/c1-15(25)20(22(27)28)23-21(26)17-4-8-19(9-5-17)30-18-6-2-16(3-7-18)14-24-10-12-29-13-11-24/h2-9,15,20,25H,10-14H2,1H3,(H,23,26)(H,27,28)/t15-,20+/m1/s1
InChIKeyUDNDFXTYGOCOTE-QRWLVFNGSA-N
XLogP2.23
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-3-hydroxy-2-[[4-[4-(morpholin-4-ylmethyl)phenyl]sulfanylbenzoyl]amino]butanoic acid with MolForge

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Related Compounds

N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 87684440
N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]benzamide
CID 91504815
N-(3-methylbutan-2-yl)-4-(morpholin-4-ylmethyl)benzamide
CID 133244954
N-butan-2-yl-4-(morpholin-4-ylmethyl)benzamide
CID 2863525
N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethyl]benzamide
CID 158328594
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[1-[4-(morpholin-4-ylmethyl)phenyl]piperidin-4-yl]benzamide
CID 59417117
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzamide
CID 59416924
(2S)-3-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]butanoic acid
CID 119359444
N-[(2S,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 59417115
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[hydroxy-[4-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 89047911
4-[(Z)-3-fluoro-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59417031
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]benzamide
CID 89048229

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[4-[4-(morpholin-4-ylmethyl)phenyl]sulfanylbenzoyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[4-[4-(morpholin-4-ylmethyl)phenyl]sulfanylbenzoyl]amino]butanoic acid (CID 141486427) is (2S,3R)-3-hydroxy-2-[[4-[4-(morpholin-4-ylmethyl)phenyl]sulfanylbenzoyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[4-[4-(morpholin-4-ylmethyl)phenyl]sulfanylbenzoyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[4-[4-(morpholin-4-ylmethyl)phenyl]sulfanylbenzoyl]amino]butanoic acid is C[C@@H](O)[C@H](NC(=O)c1ccc(Sc2ccc(CN3CCOCC3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[4-[4-(morpholin-4-ylmethyl)phenyl]sulfanylbenzoyl]amino]butanoic acid?
The InChIKey is UDNDFXTYGOCOTE-QRWLVFNGSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-15(25)20(22(27)28)23-21(26)17-4-8-19(9-5-17)30-18-6-2-16(3-7-18)14-24-10-12-29-13-11-24/h2-9,15,20,25H,10-14H2,1H3,(H,23,26)(H,27,28)/t15-,20+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[4-[4-(morpholin-4-ylmethyl)phenyl]sulfanylbenzoyl]amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[[4-[4-(morpholin-4-ylmethyl)phenyl]sulfanylbenzoyl]amino]butanoic acid has a molecular weight of 430.53 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[4-[4-(morpholin-4-ylmethyl)phenyl]sulfanylbenzoyl]amino]butanoic acid is sourced from PubChem (CID 141486427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).