(2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide

C22H29N3O5 — CID 87361625

IUPAC(2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide
SMILESC[C@@H](O)[C@H](CNO)NC(=O)[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)[C@@H](C)O
InChIInChI=1S/C22H29N3O5/c1-14(26)19(13-23-30)24-22(29)21(15(2)27)25-20(28)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19,21,23,26-27,30H,12-13H2,1-2H3,(H,24,29)(H,25,28)/t14-,15-,19+,21+/m1/s1
InChIKeyQGBSZTOMWOGCIT-PIPIOBNBSA-N
MW415.49 g/mol
LogP0.61
Rot. Bonds10

About (2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide

(2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide (PubChem CID 87361625) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide
PubChem CID87361625
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name(2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide
SMILESC[C@@H](O)[C@H](CNO)NC(=O)[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)[C@@H](C)O
InChIInChI=1S/C22H29N3O5/c1-14(26)19(13-23-30)24-22(29)21(15(2)27)25-20(28)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19,21,23,26-27,30H,12-13H2,1-2H3,(H,24,29)(H,25,28)/t14-,15-,19+,21+/m1/s1
InChIKeyQGBSZTOMWOGCIT-PIPIOBNBSA-N
XLogP0.61
TPSA130.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 50.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide
CID 59697972
(2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide;methane
CID 158810597
(2S)-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanediamide
CID 59697968
(2S,3R)-N,3-dihydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]butanamide
CID 59697828
3-hydroxy-2-[[2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 43235600
N-(3-hydroxy-4-phenylbutan-2-yl)-2-(4-phenylphenyl)acetamide
CID 75386489
N-[(1R)-2-methyl-1-phenylpropyl]-2-(4-phenylphenyl)acetamide
CID 2215611
N-(1,3-dihydroxybutan-2-yl)-N'-hydroxy-2-[3-(4-phenylphenyl)propyl]butanediamide
CID 139919251
(2S,3R)-N,3-dihydroxy-2-[1-(4-phenylphenyl)ethylamino]butanamide
CID 59697640
2-[[2-(2-chlorophenyl)acetyl]amino]-3-hydroxybutanoic acid
CID 43175926
N-[(3R,4R)-4-hydroxy-1-(hydroxyamino)-1-oxopentan-3-yl]-4-phenylbenzamide
CID 87199529
2-(2-methylpropanoylamino)-3-(4-phenylphenyl)propanoic acid
CID 46842238

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide?
The IUPAC name of (2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide (CID 87361625) is (2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide.
What is the SMILES notation for (2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide?
The canonical SMILES for (2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide is C[C@@H](O)[C@H](CNO)NC(=O)[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)[C@@H](C)O.
What is the InChIKey of (2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide?
The InChIKey is QGBSZTOMWOGCIT-PIPIOBNBSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-14(26)19(13-23-30)24-22(29)21(15(2)27)25-20(28)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19,21,23,26-27,30H,12-13H2,1-2H3,(H,24,29)(H,25,28)/t14-,15-,19+,21+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide?
(2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide has a molecular weight of 415.49 g/mol, XLogP of 0.61, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)butan-2-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]butanamide is sourced from PubChem (CID 87361625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).