tert-butyl-[(2S)-3-(hydroxyamino)-3-oxo-2-[[4-(2-phenylethenyl)phenyl]methylamino]propyl]carbamic acid

C23H29N3O4 — CID 173064439

IUPACtert-butyl-[(2S)-3-(hydroxyamino)-3-oxo-2-[[4-(2-phenylethenyl)phenyl]methylamino]propyl]carbamic acid
SMILESCC(C)(C)N(C[C@H](NCc1ccc(C=Cc2ccccc2)cc1)C(=O)NO)C(=O)O
InChIInChI=1S/C23H29N3O4/c1-23(2,3)26(22(28)29)16-20(21(27)25-30)24-15-19-13-11-18(12-14-19)10-9-17-7-5-4-6-8-17/h4-14,20,24,30H,15-16H2,1-3H3,(H,25,27)(H,28,29)/t20-/m0/s1
InChIKeyALYRIAWJEURPBO-FQEVSTJZSA-N
MW411.50 g/mol
LogP3.60
Rot. Bonds8

About tert-butyl-[(2S)-3-(hydroxyamino)-3-oxo-2-[[4-(2-phenylethenyl)phenyl]methylamino]propyl]carbamic acid

tert-butyl-[(2S)-3-(hydroxyamino)-3-oxo-2-[[4-(2-phenylethenyl)phenyl]methylamino]propyl]carbamic acid (PubChem CID 173064439) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is tert-butyl-[(2S)-3-(hydroxyamino)-3-oxo-2-[[4-(2-phenylethenyl)phenyl]methylamino]propyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-3-(hydroxyamino)-3-oxo-2-[[4-(2-phenylethenyl)phenyl]methylamino]propyl]carbamic acid
PubChem CID173064439
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Nametert-butyl-[(2S)-3-(hydroxyamino)-3-oxo-2-[[4-(2-phenylethenyl)phenyl]methylamino]propyl]carbamic acid
SMILESCC(C)(C)N(C[C@H](NCc1ccc(C=Cc2ccccc2)cc1)C(=O)NO)C(=O)O
InChIInChI=1S/C23H29N3O4/c1-23(2,3)26(22(28)29)16-20(21(27)25-30)24-15-19-13-11-18(12-14-19)10-9-17-7-5-4-6-8-17/h4-14,20,24,30H,15-16H2,1-3H3,(H,25,27)(H,28,29)/t20-/m0/s1
InChIKeyALYRIAWJEURPBO-FQEVSTJZSA-N
XLogP3.60
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.60
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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-amino-N-hydroxy-2-[[4-[(E)-2-phenylethenyl]phenyl]methylamino]propanamide
CID 59697173
(2S)-3-amino-N-hydroxy-2-[(4-phenylphenyl)methylamino]propanamide
CID 59697068
N-hydroxy-3-phenyl-2-[(4-phenylphenyl)methylamino]propanamide
CID 20748988
tert-butyl-(3-oxo-2-phenylpropyl)carbamic acid
CID 87311511
(2S)-2-(benzylamino)-N-hydroxy-3-[4-(4-methylphenoxy)-N-methylsulfonylanilino]propanamide
CID 24956943
N-benzyl-N-tert-butyl-2-chloropropanamide
CID 131021272
(E)-2-(benzylamino)-4-phenylbut-3-enoic acid
CID 20656167
(2S)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-2-phenylacetic acid
CID 87239867
cyclopentyl (2R)-2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 87239840
tert-butyl-[(2R)-1-oxo-1-[[(Z)-3-phenylprop-2-enyl]amino]propan-2-yl]carbamic acid
CID 70362824
2-(benzylamino)-4,4-dimethylpentanamide
CID 62949870
propanedioate;(E)-stilbene
CID 19773481

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-3-(hydroxyamino)-3-oxo-2-[[4-(2-phenylethenyl)phenyl]methylamino]propyl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-3-(hydroxyamino)-3-oxo-2-[[4-(2-phenylethenyl)phenyl]methylamino]propyl]carbamic acid (CID 173064439) is tert-butyl-[(2S)-3-(hydroxyamino)-3-oxo-2-[[4-(2-phenylethenyl)phenyl]methylamino]propyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-3-(hydroxyamino)-3-oxo-2-[[4-(2-phenylethenyl)phenyl]methylamino]propyl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-3-(hydroxyamino)-3-oxo-2-[[4-(2-phenylethenyl)phenyl]methylamino]propyl]carbamic acid is CC(C)(C)N(C[C@H](NCc1ccc(C=Cc2ccccc2)cc1)C(=O)NO)C(=O)O.
What is the InChIKey of tert-butyl-[(2S)-3-(hydroxyamino)-3-oxo-2-[[4-(2-phenylethenyl)phenyl]methylamino]propyl]carbamic acid?
The InChIKey is ALYRIAWJEURPBO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-23(2,3)26(22(28)29)16-20(21(27)25-30)24-15-19-13-11-18(12-14-19)10-9-17-7-5-4-6-8-17/h4-14,20,24,30H,15-16H2,1-3H3,(H,25,27)(H,28,29)/t20-/m0/s1.
What are the key properties of tert-butyl-[(2S)-3-(hydroxyamino)-3-oxo-2-[[4-(2-phenylethenyl)phenyl]methylamino]propyl]carbamic acid?
tert-butyl-[(2S)-3-(hydroxyamino)-3-oxo-2-[[4-(2-phenylethenyl)phenyl]methylamino]propyl]carbamic acid has a molecular weight of 411.50 g/mol, XLogP of 3.60, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-3-(hydroxyamino)-3-oxo-2-[[4-(2-phenylethenyl)phenyl]methylamino]propyl]carbamic acid is sourced from PubChem (CID 173064439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).