(2S,3R)-2-[N-formyl-4-(4-phenylbuta-1,3-diynyl)anilino]-N,3-dihydroxybutanamide

C21H18N2O4 — CID 141228014

IUPAC(2S,3R)-2-[N-formyl-4-(4-phenylbuta-1,3-diynyl)anilino]-N,3-dihydroxybutanamide
SMILESC[C@@H](O)[C@@H](C(=O)NO)N(C=O)c1ccc(C#CC#Cc2ccccc2)cc1
InChIInChI=1S/C21H18N2O4/c1-16(25)20(21(26)22-27)23(15-24)19-13-11-18(12-14-19)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-16,20,25,27H,1H3,(H,22,26)/t16-,20+/m1/s1
InChIKeyDCAZKSOMSSTVBC-UZLBHIALSA-N
MW362.39 g/mol
LogP1.31
Rot. Bonds5

About (2S,3R)-2-[N-formyl-4-(4-phenylbuta-1,3-diynyl)anilino]-N,3-dihydroxybutanamide

(2S,3R)-2-[N-formyl-4-(4-phenylbuta-1,3-diynyl)anilino]-N,3-dihydroxybutanamide (PubChem CID 141228014) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is (2S,3R)-2-[N-formyl-4-(4-phenylbuta-1,3-diynyl)anilino]-N,3-dihydroxybutanamide.

Molecular Properties

Compound Name(2S,3R)-2-[N-formyl-4-(4-phenylbuta-1,3-diynyl)anilino]-N,3-dihydroxybutanamide
PubChem CID141228014
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name(2S,3R)-2-[N-formyl-4-(4-phenylbuta-1,3-diynyl)anilino]-N,3-dihydroxybutanamide
SMILESC[C@@H](O)[C@@H](C(=O)NO)N(C=O)c1ccc(C#CC#Cc2ccccc2)cc1
InChIInChI=1S/C21H18N2O4/c1-16(25)20(21(26)22-27)23(15-24)19-13-11-18(12-14-19)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-16,20,25,27H,1H3,(H,22,26)/t16-,20+/m1/s1
InChIKeyDCAZKSOMSSTVBC-UZLBHIALSA-N
XLogP1.31
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[N-formyl-4-(4-phenylbuta-1,3-diynyl)anilino]-N,3-dihydroxybutanamide?
The IUPAC name of (2S,3R)-2-[N-formyl-4-(4-phenylbuta-1,3-diynyl)anilino]-N,3-dihydroxybutanamide (CID 141228014) is (2S,3R)-2-[N-formyl-4-(4-phenylbuta-1,3-diynyl)anilino]-N,3-dihydroxybutanamide.
What is the SMILES notation for (2S,3R)-2-[N-formyl-4-(4-phenylbuta-1,3-diynyl)anilino]-N,3-dihydroxybutanamide?
The canonical SMILES for (2S,3R)-2-[N-formyl-4-(4-phenylbuta-1,3-diynyl)anilino]-N,3-dihydroxybutanamide is C[C@@H](O)[C@@H](C(=O)NO)N(C=O)c1ccc(C#CC#Cc2ccccc2)cc1.
What is the InChIKey of (2S,3R)-2-[N-formyl-4-(4-phenylbuta-1,3-diynyl)anilino]-N,3-dihydroxybutanamide?
The InChIKey is DCAZKSOMSSTVBC-UZLBHIALSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-16(25)20(21(26)22-27)23(15-24)19-13-11-18(12-14-19)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-16,20,25,27H,1H3,(H,22,26)/t16-,20+/m1/s1.
What are the key properties of (2S,3R)-2-[N-formyl-4-(4-phenylbuta-1,3-diynyl)anilino]-N,3-dihydroxybutanamide?
(2S,3R)-2-[N-formyl-4-(4-phenylbuta-1,3-diynyl)anilino]-N,3-dihydroxybutanamide has a molecular weight of 362.39 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[N-formyl-4-(4-phenylbuta-1,3-diynyl)anilino]-N,3-dihydroxybutanamide is sourced from PubChem (CID 141228014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).