(2S,3R)-N,3-dihydroxy-2-[[4-(2-phenylethynyl)phenyl]methylamino]butanamide

C19H20N2O3 — CID 59697419

IUPAC(2S,3R)-N,3-dihydroxy-2-[[4-(2-phenylethynyl)phenyl]methylamino]butanamide
SMILESC[C@@H](O)[C@H](NCc1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C19H20N2O3/c1-14(22)18(19(23)21-24)20-13-17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15/h2-6,9-12,14,18,20,22,24H,13H2,1H3,(H,21,23)/t14-,18+/m1/s1
InChIKeyDTJYVNPGWIWNMI-KDOFPFPSSA-N
MW324.38 g/mol
LogP1.43
Rot. Bonds5

About (2S,3R)-N,3-dihydroxy-2-[[4-(2-phenylethynyl)phenyl]methylamino]butanamide

(2S,3R)-N,3-dihydroxy-2-[[4-(2-phenylethynyl)phenyl]methylamino]butanamide (PubChem CID 59697419) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2S,3R)-N,3-dihydroxy-2-[[4-(2-phenylethynyl)phenyl]methylamino]butanamide.

Molecular Properties

Compound Name(2S,3R)-N,3-dihydroxy-2-[[4-(2-phenylethynyl)phenyl]methylamino]butanamide
PubChem CID59697419
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(2S,3R)-N,3-dihydroxy-2-[[4-(2-phenylethynyl)phenyl]methylamino]butanamide
SMILESC[C@@H](O)[C@H](NCc1ccc(C#Cc2ccccc2)cc1)C(=O)NO
InChIInChI=1S/C19H20N2O3/c1-14(22)18(19(23)21-24)20-13-17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15/h2-6,9-12,14,18,20,22,24H,13H2,1H3,(H,21,23)/t14-,18+/m1/s1
InChIKeyDTJYVNPGWIWNMI-KDOFPFPSSA-N
XLogP1.43
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[[(1S)-1-phenylethyl]amino]methyl]phenyl]ethynyl]benzamide
CID 90870980
4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]benzoic acid
CID 87783224
4-[2-[4-(anilinomethyl)phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;methane
CID 161308225
tert-butyl N-[3-[4-[4-[[[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]amino]methyl]phenyl]buta-1,3-diynyl]phenyl]carbamate
CID 87361818
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[[(2-methylphenyl)methylamino]methyl]phenyl]ethynyl]benzamide
CID 59697196
4-[2-[4-[[2-(benzylamino)acetyl]amino]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59696996
4-[2-[4-[(2,2-difluoroethylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 162545741
(2S,3R)-N,3-dihydroxy-2-[(4-phenylphenyl)methylamino]butanamide;hydroxylamine;methane;methyl (2S,3R)-3-hydroxy-2-[(4-phenylphenyl)methylamino]butanoate;4-phenylbenzaldehyde;hydrochloride
CID 158451181
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-[(2-methoxyethylamino)methyl]phenyl]ethynyl]benzamide
CID 59697901
4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698197
4-[2-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59697538
4-[2-[4-[(cyclooctylamino)methyl]phenyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698068

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N,3-dihydroxy-2-[[4-(2-phenylethynyl)phenyl]methylamino]butanamide?
The IUPAC name of (2S,3R)-N,3-dihydroxy-2-[[4-(2-phenylethynyl)phenyl]methylamino]butanamide (CID 59697419) is (2S,3R)-N,3-dihydroxy-2-[[4-(2-phenylethynyl)phenyl]methylamino]butanamide.
What is the SMILES notation for (2S,3R)-N,3-dihydroxy-2-[[4-(2-phenylethynyl)phenyl]methylamino]butanamide?
The canonical SMILES for (2S,3R)-N,3-dihydroxy-2-[[4-(2-phenylethynyl)phenyl]methylamino]butanamide is C[C@@H](O)[C@H](NCc1ccc(C#Cc2ccccc2)cc1)C(=O)NO.
What is the InChIKey of (2S,3R)-N,3-dihydroxy-2-[[4-(2-phenylethynyl)phenyl]methylamino]butanamide?
The InChIKey is DTJYVNPGWIWNMI-KDOFPFPSSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-14(22)18(19(23)21-24)20-13-17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15/h2-6,9-12,14,18,20,22,24H,13H2,1H3,(H,21,23)/t14-,18+/m1/s1.
What are the key properties of (2S,3R)-N,3-dihydroxy-2-[[4-(2-phenylethynyl)phenyl]methylamino]butanamide?
(2S,3R)-N,3-dihydroxy-2-[[4-(2-phenylethynyl)phenyl]methylamino]butanamide has a molecular weight of 324.38 g/mol, XLogP of 1.43, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N,3-dihydroxy-2-[[4-(2-phenylethynyl)phenyl]methylamino]butanamide is sourced from PubChem (CID 59697419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).