(2S)-2-[4-(3-bromophenoxy)butanoylamino]pent-4-ynamide

C15H17BrN2O3 — CID 97057354

IUPAC(2S)-2-[4-(3-bromophenoxy)butanoylamino]pent-4-ynamide
SMILESC#CC[C@H](NC(=O)CCCOc1cccc(Br)c1)C(N)=O
InChIInChI=1S/C15H17BrN2O3/c1-2-5-13(15(17)20)18-14(19)8-4-9-21-12-7-3-6-11(16)10-12/h1,3,6-7,10,13H,4-5,8-9H2,(H2,17,20)(H,18,19)/t13-/m0/s1
InChIKeyXZWKCAAHJIIIOV-ZDUSSCGKSA-N
MW353.22 g/mol
LogP1.60
Rot. Bonds8

About (2S)-2-[4-(3-bromophenoxy)butanoylamino]pent-4-ynamide

(2S)-2-[4-(3-bromophenoxy)butanoylamino]pent-4-ynamide (PubChem CID 97057354) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is (2S)-2-[4-(3-bromophenoxy)butanoylamino]pent-4-ynamide.

Molecular Properties

Compound Name(2S)-2-[4-(3-bromophenoxy)butanoylamino]pent-4-ynamide
PubChem CID97057354
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name(2S)-2-[4-(3-bromophenoxy)butanoylamino]pent-4-ynamide
SMILESC#CC[C@H](NC(=O)CCCOc1cccc(Br)c1)C(N)=O
InChIInChI=1S/C15H17BrN2O3/c1-2-5-13(15(17)20)18-14(19)8-4-9-21-12-7-3-6-11(16)10-12/h1,3,6-7,10,13H,4-5,8-9H2,(H2,17,20)(H,18,19)/t13-/m0/s1
InChIKeyXZWKCAAHJIIIOV-ZDUSSCGKSA-N
XLogP1.60
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-oxo-1-phenylethyl)-4-(3-bromophenoxy)butanamide
CID 51308711
4-(3-bromophenoxy)-N-butan-2-ylbutanamide
CID 112759657
2-[3-(3-bromophenoxy)propanoylamino]butanedioic acid
CID 78910189
4-(3-bromophenoxy)-N-tert-butylbutanamide
CID 112763236
4-(3-bromophenoxy)-N-[cyano-(2-fluorophenyl)methyl]butanamide
CID 56514887
2-[[2-(2-bromophenoxy)acetyl]amino]pent-4-ynamide
CID 75436494
4-(3-bromophenoxy)-N-[3-(3-cyanopropoxy)phenyl]butanamide
CID 55878833
4-(3-bromophenoxy)butanethioamide
CID 24706403
methyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate
CID 46483417
4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride
CID 119301997
N'-[4-(3-bromophenoxy)butanoyl]benzohydrazide
CID 7969162
3-(3-aminophenoxy)-N-pent-4-yn-2-ylpropanamide
CID 113476877

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3-bromophenoxy)butanoylamino]pent-4-ynamide?
The IUPAC name of (2S)-2-[4-(3-bromophenoxy)butanoylamino]pent-4-ynamide (CID 97057354) is (2S)-2-[4-(3-bromophenoxy)butanoylamino]pent-4-ynamide.
What is the SMILES notation for (2S)-2-[4-(3-bromophenoxy)butanoylamino]pent-4-ynamide?
The canonical SMILES for (2S)-2-[4-(3-bromophenoxy)butanoylamino]pent-4-ynamide is C#CC[C@H](NC(=O)CCCOc1cccc(Br)c1)C(N)=O.
What is the InChIKey of (2S)-2-[4-(3-bromophenoxy)butanoylamino]pent-4-ynamide?
The InChIKey is XZWKCAAHJIIIOV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c1-2-5-13(15(17)20)18-14(19)8-4-9-21-12-7-3-6-11(16)10-12/h1,3,6-7,10,13H,4-5,8-9H2,(H2,17,20)(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-2-[4-(3-bromophenoxy)butanoylamino]pent-4-ynamide?
(2S)-2-[4-(3-bromophenoxy)butanoylamino]pent-4-ynamide has a molecular weight of 353.22 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3-bromophenoxy)butanoylamino]pent-4-ynamide is sourced from PubChem (CID 97057354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).